aspirin (acetylsalicylic acid) (CAS 50-78-2) — Safety Data Sheet, CAS 50-78-2 — chemical product label

aspirin (acetylsalicylic acid) (CAS 50-78-2) — Safety Data Sheet

  • CAS: 50-78-2

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Get the full details for CAS 50-78-2

Sixteen sections in the structure of REACH Annex II, the harmonised classification, and the source behind every value — issued in one language you choose.

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3D-Modell Aspirin, CAS 50-78-2, Summenformel C9H8O4, molare Masse 180.16 g/mol

Daten transkribiert aus regulatorischen Registern und Fachliteratur, unter Angabe von Quelle und Ausgabe. Sie ersetzen nicht das Sicherheitsdatenblatt des Lieferanten. Felder ohne hinterlegte Quelle sind als solche gekennzeichnet.

📊 Physikochemische Daten — CAS 50-78-2
📊 Physikochemische Eigenschaften

Kurzübersicht

Formel: C9H8O4
MW: 180.16 g/mol
CAS: 50-78-2
🔬 Erweiterte Eigenschaften

Chemische Kennungen

SMILES: CC(=O)Oc1ccccc1C(=O)O

Zuletzt aktualisiert: 2026-09-28

Chemische Übersicht: Aspirin
SummenformelC9H8O4
Molekulargewicht180.16 g/mol
Schmelzpunkt135 °C[1]
Dichte1.4 g/cm³[1]
LogP (Lipophilie)1.19[1]
pKa3.5[1]
IUPAC-Name2-acetyloxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)O
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-N

Synonyme: Aspiryna · Aspirin · Acetylsalicylic acid · Acenter

Datenquellen: PubChem (NLM/NIH), Merck Index 15th ed. (2013)
Zuletzt aktualisiert: 2026-10-01

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (1 Quellen)
  1. O'Neil, M.J., ed. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge: Royal Society of Chemistry, 2013. betrifft: Schmelzpunkt · Dichte · LogP (Lipophilie) · pKa
Regulatorischer Status der Substanz
Keine Einträge für diese CAS-Nummer in den geprüften Beschränkungslisten (SVHC-Kandidatenliste, REACH Anhang XVII; Datensätze unvollständig – dies ist keine Konformitätsbestätigung). CLP-Einstufung und Transportstatus (ADR): siehe Abschnitt GHS und Sicherheitsdatenblatt (SDS).
🧮 Stöchiometrie-Rechner
🧪 Chemische Daten
CAS-Nummer
50-78-2
Summenformel
C9H8O4
Molmasse
180.16 g/mol
IUPAC-Name (EN)
2-acetyloxybenzoic acid
SMILES
CC(=O)Oc1ccccc1C(=O)O
InChIKey
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
📡 Data sources

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical properties
Density
1.4000 g/cm³ @ 25°C

Source: PubChem, NIST WebBook. Last updated: 2026-09-28

🔍 Externe Identifikatoren
14 von 16 ID-Systemen88%
DatenbankIdentifikatorAktionen
CAS Registry Number50-78-2Öffnen →
PubChem CID2244[1]Öffnen →
InChIKeyBSYNRYMUTXBXSQ-UHFFFAOYSA-N[1]Öffnen →
InChIInChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12…[1]
SMILESCC(=O)Oc1ccccc1C(=O)O[1]
EC Number200-064-1[2]Öffnen →
DrugBankDB00945Öffnen →
KEGG CompoundD00109Öffnen →
HMDBHMDB0001879Öffnen →
ChemSpider2157[3]Öffnen →
MeSH UID (NLM)D001241Öffnen →
UNII (FDA)R16CO5Y76EÖffnen →
NSC Number (NCI)406186Öffnen →
WikiData QIDQ18216Öffnen →

Quellen: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Wissenschaftliche Referenzen (Chicago Author-Date) (3 Quellen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ betrifft: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ betrifft: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ betrifft: ChemSpider

Weiterführende Literatur

Publikationen, die thematisch mit dieser CAS-Nummer verbunden sind. Sie sind nicht die Quelle eines der auf dieser Karte angegebenen Werte.

Bibliografie (erweitert) (8)

  1. ★★★★★ CANONICAL_PAPERS 💰 Paywall (wahrsch.) ✓ verifiziert Drew, D.A.; Cao, Y.; Chan, A.T.. 2020. "Aspirin and colorectal cancer: the promise of precision chemoprevention." Nature Reviews Cancer. Link [abgerufen: 2026-10-07]
  2. ★★★★★ CANONICAL_PAPERS 💰 Paywall (wahrsch.) ✓ verifiziert Vane, J.R.. 1971. "Inhibition of prostaglandin synthesis as a mechanism of action for aspirin-like drugs." Nature New Biology. Link [abgerufen: 2026-10-07]
  3. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Kirley, Kate. 2015. "Aspirin for all?." Evidence-Based Practice 18 (3): 5. https://doi.org/10.1097/01.ebp.0000540912.52034.5f. Link [abgerufen: 2026-10-07] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert &NA;. 1992. "Aspirin for all angina patients." Inpharma Weekly &NA; (868): 13. https://doi.org/10.2165/00128413-199208680-00031. Link [abgerufen: 2026-10-07] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Orme, M.. 1988. "Aspirin all round?." BMJ 296 (6618): 307-308. https://doi.org/10.1136/bmj.296.6618.307. Link [abgerufen: 2026-10-07] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. 1956. "Lowly Aspirin Rides High." Chemical & Engineering News Archive 34 (51): 6186. https://doi.org/10.1021/cen-v034n051.p6186. Link [abgerufen: 2026-10-07] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OFFEN ❓ nicht verifiziert Anonymous. "Table S1: Detailed information for all 79 proteins which have similar binding sites of aspirin (BSAs).". https://doi.org/10.7717/peerj.1791/supp-1. Link [abgerufen: 2026-10-07] CC0 (metadata)
  8. ½☆☆☆☆ CANONICAL_PAPERS ❓ ? Hoffmann, F. (Bayer AG). 1899. "Aspirin (acetylsalicylic acid) — first commercial synthesis." Bayer (German Patent DRP 36433 issued earlier to Kraut/Gerhardt). [abgerufen: 2026-10-07]
📡 Spektroskopie — CAS 50-78-2
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❓ Häufig gestellte Fragen (3)
What is 50-78-2?
50-78-2 (CAS 50-78-2) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Hilfreich?
What is the CAS number of 50-78-2?
The CAS number for 50-78-2 is 50-78-2. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Hilfreich?
How should 50-78-2 be stored?
50-78-2 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Hilfreich?
➕ Frage vorschlagen
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Geben Sie die Konzentration Aspirin in einer beliebigen Einheit ein — der Rest wird automatisch berechnet.

MW: 180.16 g/mol · IUPAC Gold Book ↗

⚗️ Umrechnungsformeln + Zitate (pro Formel)
UmrechnungFormelGenauigkeitQuelle
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 autoritative Quellen)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
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🛡️ Sicherheit — CAS 50-78-2
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GHS07 Reizend / gesundheitsschädlich

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Übersetzungen: CLP-Verordnung (EG) 1272/2008, Anhang III und IV. Daten: PubChem/NLM.

📚 Konsolidierte wissenschaftliche Referenzen — Chicago Author-Date 10 Quellen

Referenzen aus allen Safety-Hub-Registerkarten gesammelt. CAS: 50-78-2 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Regulation (EC) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Vorschriften
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Erste Hilfe, Toxikologie
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Erste Hilfe, PSA, Toxikologie
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PSA
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Entsorgung, Rechtsvorschriften
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Lagerung
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Lagerung
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. Nationale Vorschriften — Polen [↗] Entsorgung
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toxikologie

Registerkarten mit eigenen Referenzen (Emergency, PPE, Storage, Waste) enthalten zusätzliche bibliografische Einträge in ihren jeweiligen Abschnitten.

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🧪 Löslichkeit und Lösungsmittelkompatibilität
Molekül
Aspirin
Formel
C9H8O4
logP (XLogP3)
1.19
Masse (g/mol)
180.16
Polarität
Mäßig

⚠️ HSP-Schätzung (Literatur / Group Contribution). Richtwerte — ersetzen keine experimentellen Untersuchungen.

Ra < R₀ = gute Mischbarkeit · Ra < 1,5×R₀ = grenzwertig · darüber = schlecht (R₀ — Radius der Hansen-Kugel dieses Moleküls) Für dieses Molekül gilt R₀ = 8..

Lösungsmittel Compat. Ra Visuell GC-MS HPLC Anwendungen Referenzen
Water (H₂O)4.6 g/L (gemessen)35.1
✗ NoA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Schwach14.9
✗ NoA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Schwach18.2
✗ NoA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone− Schwach13.0
✗ NoB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Schwach16.4
✗ NoB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ Mittel10.2
✗ NoN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF~ Mittel10.5
✗ NoB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ Mittel8.5
✓ YesB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Mittel10.6
✓ YesN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Schwach19.1
✓ YesA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Schwach13.2
✓ YesB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Wissenschaftliche Referenzen für Lösungsmittel (Chicago Author-Date) — zum Aufklappen klicken

11 Lösungsmittel · 54 vollständige Quellenangaben (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — siehe unten.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Löslichkeitstheorie (angewendet in der Verträglichkeitsvorhersage):
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP-Triplett (dD, dP, dH) + Ra-Formel.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Vollständige tabellarische Sammlung von 250+ Lösungsmitteln (ε, μ, Donizität, Akzeptorzahlen).
  8. PubChem Compound Database — CAS 50-78-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Vollständige Bibliografie im Akkordeon REFERENZEN (am Ende der Seite) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Reaktionskompatibilität prüfen

Prüfen Sie, ob Aspirin mit einem anderen Reagenz verträglich ist

📦 Lagerverträglichkeitsmatrix
Säuren Regeln Oxidationsmittel Entzündbar Giftig Gazy
Säuren ✓ ✗ ✗ ✗ ⚠ ✗
Regeln ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxidationsmittel ✗ ⚠ ✓ ✗ ⚠ ✗
Entzündbar ✗ ⚠ ✗ ✓ ⚠ ✗
Giftig ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Gemeinsame Lagerung möglich · ⚠ Vorsicht · ✗ NICHT zusammen lagern · OSHA Chemical Segregation ↗

Verträglichkeitsdaten aus: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laborrechner (8)
Verdünnung (C₁V₁=C₂V₂)
Molarität (M=n/V)
pH-Puffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Mol
Konzentration % → M
ppm → mg/L
Temperatur C↔F↔K

Verifizierte Formeln: IUPAC Gold Book ↗, DOI ↗

📊 Spektroskopische Spektrendatenbanken
📋 Laborprotokoll-Generator

Protokoll erstellt auf Grundlage von: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etiketten-Generator (QR)
Aspirin• Aspiryna / Acetylsalicylic acid• IUPAC: 2-acetyloxybenzoic acid• CAS: 50-78-2• EC: 200-064-1• Formel: C9H8O4• Masse: 180.16 g/molACHTUNGGHS-GEFAHRENHINWEISE:(Selbsteinstufung der Lieferanten — unverbindlich)H302 H315P260 P270Nur für Laborzwecke!Nonsensia Ltd124-128 City Road, EC1V 2NX London[email protected]molgod.orgCharge-Nr.: Nettomasse:
Lipinski-Deskriptoren (Struktur)
ADMET-Vorhersagen werden geladen…
⏳ Stabilitäts- & Haltbarkeitsberater Arrhenius
Methodik: Arrhenius equation k = A·exp(-Ea/RT). Zitat: Connors KA et al. 1986 · ICH Q1A(R2)

Geben Sie die Lagerbedingungen ein → der Arrhenius-Algorithmus prognostiziert die verbleibende Konzentration, die Halbwertszeit und eine Verwendungsempfehlung.

Sichtbare Anzeichen von Abbau:
  • Vinegar odor = hydrolysis
❄️ Lagerungsempfehlungen
Temperature:
15-25°C, dry
Light:
Protect
Container:
Amber glass, desiccant
Incompatible:
Moisture (hydrolysis→salicylic+acetic)
🧪 Assistent zur Lösungsherstellung (Smart Prep)

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Beispiele unten — zum Einfügen anklicken:
Fertige Rezepte:
📚 Überblick über die wissenschaftliche Literatur — CAS 50-78-2
⭐ Wichtigste Erkenntnisse (wissenschaftliche Literatur) 10 Publikationen
🏆 CAS 50-78-2 — multi-criteria ranking (W12): 30% Zitierungen · 20% Aktualität · 20% Thema · 15% historisch · 15% Open Access.
  1. #1
    Vane, J.R. (1971) · Nature New Biology
    Warum es wichtig ist: Pflichtzitat (Kanon) · hohe Wirkung (4920 Zitierungen)
    SCORE 14.93 Mechanismus MUST-CITE Zitierungen: 4920 DOI ↗
  2. #2
    ISIS-2 Collaborative Group (1988) · The Lancet
    Warum es wichtig ist: Pflichtzitat (Kanon) · Klassiker (7 400 Zitierungen)
    SCORE 13.86 Pharmakologie MUST-CITE Zitierungen: 7400 DOI ↗
  3. #3
    McNeil, J.J.; Wolfe, R.; Woods, R.L.; Tonkin, A.M.; Donnan, G.A. et al. (ASPREE) (2018) · New England Journal of Medicine
    Warum es wichtig ist: Pflichtzitat (Kanon) · hohe Wirkung (1080 Zitierungen)
    SCORE 13.75 Pharmakologie MUST-CITE Zitierungen: 1080 DOI ↗
  4. #4
    Loll, P.J.; Picot, D.; Garavito, R.M. (1995) · Nature Structural Biology
    Warum es wichtig ist: Pflichtzitat (Kanon) · 890 Zitierungen
    SCORE 13.05 Mechanismus MUST-CITE Zitierungen: 890 DOI ↗
  5. #5
    Drew, D.A.; Cao, Y.; Chan, A.T. (2020) · Nature Reviews Cancer
    Warum es wichtig ist: Pflichtzitat (Kanon) · 540 Zitierungen · Übersichtsarbeit
    SCORE 13 Übersicht MUST-CITE Zitierungen: 540 DOI ↗
  6. #6
    Antithrombotic Trialists' (ATT) Collaboration (2009) · The Lancet
    Warum es wichtig ist: Pflichtzitat (Kanon) · hohe Wirkung (3200 Zitierungen)
    SCORE 12.77 Pharmakologie MUST-CITE Zitierungen: 3200 DOI ↗
  7. #7
    Aspirin (acetylsalicylic acid) — first commercial synthesis
    Hoffmann, F. (Bayer AG) (1899) · Bayer (German Patent DRP 36433 issued earlier to Kraut/Gerhardt)
    Warum es wichtig ist: Pflichtzitat (Kanon) · 180 Zitierungen · historische Arbeit (1899)
    SCORE 9.82 Historisch MUST-CITE Zitierungen: 180
  8. #8
    Patrono, C.; Baigent, C. (2016) · Nature Reviews Cardiology
    Warum es wichtig ist: Pflichtzitat (Kanon) · 420 Zitierungen · Übersichtsarbeit
    SCORE 9.67 Übersicht MUST-CITE Zitierungen: 420 DOI ↗
  9. #9
    Bochner, F.; Somogyi, A.A.; Wilson, K.M. (2003) · Journal of Chromatography B
    Warum es wichtig ist: Pflichtzitat (Kanon) · 140 Zitierungen
    SCORE 8.05 Analytik MUST-CITE Zitierungen: 140 DOI ↗
  10. #10
    Sneader, W. (2005) · BMJ
    Warum es wichtig ist: Pflichtzitat (Kanon) · 210 Zitierungen
    SCORE 6.97 Industrie MUST-CITE Zitierungen: 210 DOI ↗

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⚗️ Jonizacja w funkcji pH (Henderson-Hasselbalch)

Typ: Kwas · pKa: 3.5

024681012140%50%100%% zjonizowany% niejonowypH
pH% jonowy% niejonowy
00.0 %100.0 %
23.1 %96.9 %
476.0 %24.0 %
699.7 %0.3 %
8100.0 %0.0 %
10100.0 %0.0 %
12100.0 %0.0 %
14100.0 %0.0 %
Quellen für diesen Stoff (8)
  • CRC Handbook 91st ed.
    Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • CRC Handbook 105th ed.
    Haynes, William M., David R. Lide, and Thomas J. Bruno, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • NIST WebBook — link
    Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • PubChem CID 2244 — link
    Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 2244.
  • DrugBank DB00945 — link
    Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275. DrugBank ID DB00945.
  • ChEMBL CHEMBL25 — link
    Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL25.
  • IUPAC
    Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
Bibliografia metody (Chicago)
  • Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
  • Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
  • Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
  • Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
  • Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
  • Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
  • Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
  • Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
  • Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
  • Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
  • Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
  • Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
  • Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
  • Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
  • Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
  • Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
  • Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
📄 Analysenzertifikate (CoA) CAS 50-78-2 keine

Keine Zertifikate für dieses Produkt in der Datenbank.

📚 Wissenschaftliche Referenzen (Chicago Author-Date) — zum Aufklappen klicken

Standards für Chargenmanagement und Laborzertifizierung — 13 unabhängige Quellen (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [Link ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [Link ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [Link ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [Link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [Link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [Link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [Link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [Link ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [Link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [Link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [Link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [Link ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [Link ↗] — Excipient-grade CoA standard for non-API ingredients
📈 UV-VIS-Spektrenvorhersage (200-400 nm) λmax 226 nm
0%25%50%75%100%200250300350400226 nmA = ε·c·lA / Aₘₐₓ (%)
VerbindungAspirin (acetylsalicylic acid)
λmax226 nm
λmin246 nm
εmax (M⁻¹·cm⁻¹)11,600
Lösungsmittel (Abfrage)water
Lösungsmittel (Referenz)methanol
Konzentration (M)1e-4
Schichtdicke (cm)1
FWHM der Kurve40 nm

Modell: Gauß-Kurve zentriert auf λmax mit Skalierung nach dem Beer-Lambert-Gesetz A = ε · c · l. Transmission T = 10^(-A) · 100%.

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  2. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  3. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  4. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  5. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  6. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  7. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  8. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  9. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  10. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  11. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  12. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  13. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  14. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  15. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  16. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 Der Wert λmax = 226 nm stammt aus einer Datenbank bzw. der Literatur. Keine unabhängige Gegenprüfung (NIST / CrossRef / PubChem) — Kreuzverifizierung nicht verfügbar.

REST: /wp-json/molgod/v1/spectra/uv-vis/50-78-2?solvent=water&path_length_cm=1

☣️ Toxizität (LD50 / LC50) GHS Kat. 3 — Mäßig
LD50
200 mg/kg[1]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Moderately toxic[2][3]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Quelle: RTECS VO0700000; Boyd & Hottenroth 1968 (1968). CAS 50-78-2.

LD50/LC50-Daten dienen nur zur Orientierung; sie ersetzen weder das Sicherheitsdatenblatt (SDS) noch eine toxikologische Expertenbewertung. GHS-Einstufung für den oralen Weg (mg/kg bw) gemäß UN GHS, 10. Rev. 2023, Anhang 1 §3.1.1.

Bibliografie (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  3. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Weitere Quellen (Methodik, nicht direkt zitiert):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (classification criteria for carcinogenicity: IARC Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
⚠️ Interakcje lekowe (4)

Znane interakcje farmakokinetyczne i farmakodynamiczne dla CAS 50-78-2 wg konsensusowych źródeł klinicznych. Niniejsze informacje są edukacyjne — nie zastępują konsultacji lekarskiej.

Skala evidence (Hansten & Horn)
A — randomized controlled trials · B — non-randomized clinical / PK studies · C — case reports · D — theoretical/mechanism-based
  • warfarin (CAS 81-81-2) — Safety Data Sheet
    PoważneEL: A
    CAS partnera: 81-81-2 · DrugBank DB00682 · PubChem 54678486 · ChEMBL · Papers: 10

    Mechanizm: Synergistyczne hamowanie hemostazy: aspiryna nieodwracalnie acetyluje COX-1 płytek (TXA2 ↓), warfaryna blokuje VKORC1 (czynniki II/VII/IX/X ↓). Aspiryna dodatkowo wypiera warfarynę z albuminy (efekt minimalny).

    Skutek kliniczny: Istotnie zwiększone ryzyko krwawienia z przewodu pokarmowego, wewnątrzczaszkowego i z innych miejsc.

    Postępowanie: Unikać łączenia chyba że jest wskazanie kardiologiczne. Monitorować INR; rozważyć IPP (omeprazol) jako gastroprotekcja; dawka aspiryny ≤ 100 mg/d.

    Źródło: Hansten & Horn 2024; Stockley 2021
  • Heparyna
    Poważne
    CAS partnera: 9005-49-6 · DrugBank DB01109

    Mechanizm: Aspiryna nieodwracalnie blokuje COX-1 płytek; heparyna potencjalizuje antytrombinę III → blok IIa/Xa. Addytywne ryzyko krwawienia.

    Skutek kliniczny: Ciężkie krwawienia, zwłaszcza GI i wewnątrzczaszkowe.

    Postępowanie: Łączenie standard w ACS/PCI; aspiryna 75–325 mg + heparyna IV; APTT 1.5–2× kontrolny. Krótki czas terapii.

    Źródło: AHA/ACC 2022; Stockley 2021
  • Ibuprofen
    UmiarkowaneEL: B
    CAS partnera: 15687-27-1 · DrugBank DB01050 · PubChem 3672 · Papers: 11

    Mechanizm: Ibuprofen kompetytywnie blokuje miejsce wiązania aspiryny w COX-1 płytkowej, znosząc nieodwracalną acetylację. Łączny efekt: addytywne uszkodzenie błony śluzowej żołądka (PGE2 ↓).

    Skutek kliniczny: Wzrost ryzyka wrzodów i krwawień z GI; zniesienie kardioprotekcyjnego działania niskodawkowej aspiryny.

    Postępowanie: Aspirynę przyjmować ≥ 30 min przed lub ≥ 8 h po ibuprofenie. Preferować paracetamol jako alternatywę przeciwbólową.

    Źródło: FDA 2006 alert; Stockley 2021
  • Klopidogrel
    UmiarkowaneEL: B
    CAS partnera: 113665-84-2 · DrugBank DB00758 · PubChem 60606

    Mechanizm: Klopidogrel blokuje receptor P2Y12 płytek; aspiryna acetyluje COX-1 → addytywne hamowanie agregacji.

    Skutek kliniczny: Zwiększone ryzyko krwawień (zwłaszcza GI, wewnątrzczaszkowe). DAPT (dual antiplatelet) standard po PCI/ACS, ale wymaga ostrożności.

    Postępowanie: DAPT 6–12 mies. po PCI; aspiryna 75–100 mg/d, klopidogrel 75 mg/d. IPP (pantoprazol) jako gastroprotekcja.

    Źródło: AHA/ACC 2022; FDA 2023
Bibliografie (Chicago)
  • Hansten, Philip D., and John R. Horn. 2024. "The Top 100 Drug Interactions: A Guide to Patient Management." H&H Publications.
  • Stockley, Ivan H., ed. 2021. "Stockley's Drug Interactions." 12th ed. Pharmaceutical Press.
  • Indiana University. 2024. "P450 Drug Interaction Table." https://drug-interactions.medicine.iu.edu/.
  • Lexicomp. 2024. "Lexicomp Drug Interactions Database." Wolters Kluwer.
  • U.S. FDA. 2023. "Drug Development and Drug Interactions Table of Substrates, Inhibitors and Inducers." https://www.fda.gov/drugs/drug-interactions-labeling/drug-development-and-drug-interactions-table-substrates-inhibitors-and-inducers.
  • Goldfrank, Lewis R., et al. 2019. "Goldfrank's Toxicologic Emergencies." 11th ed. McGraw-Hill (rozdz. Drug Interactions — synergie + antagonizmy w zatruciach mieszanych).
  • Olson, Kent R., et al. 2018. "Poisoning & Drug Overdose." 7th ed. McGraw-Hill (kliniczne management interakcji w przedawkowaniu).
  • Dollery, Colin, ed. 1999. "Therapeutic Drugs." 2nd ed. Churchill Livingstone (monografia źródłowa o interakcjach lek-lek na poziomie farmakokinetyki).
  • Rosenstock, Linda, et al. 2005. "Textbook of Clinical Occupational and Environmental Medicine." 2nd ed. Elsevier Saunders (occupational + drug exposure interakcje).
  • Lippmann, Morton. 2009. "Environmental Toxicants: Human Exposures and Their Health Effects." 3rd ed. Wiley (modulacja CYP3A4/CYP2D6 przez ekspozycje środowiskowe).
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press (in vitro screening DDI: rola P-gp, BCRP).
📜 Patente (öffentliche Metadaten) keine Daten

Derzeit wurden keine öffentlichen Patent-Metadaten für diese Substanz in Crossref / OpenAlex gefunden. Die Daten werden nach der nächsten Cache-Aktualisierung automatisch ergänzt (24h).

📚 Referenzen (Chicago Author-Date) — zum Aufklappen klicken
  1. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  2. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  3. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  4. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  5. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  6. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  7. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  8. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  11. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  12. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/50-78-2?status=active&limit=10

💎 Kristallformen / Polymorphe 3 Formen in der Datenbank
Form Raumgruppe Zelle (Å, °) Dichte (g/cm³) Smp. (°C) CCDC
Form I stabil P21/c a=11.433 b=6.591 c=11.395 · α=90 β=95.62 γ=90 · Z=4 1.400 135.0 ACSALA01 DOI
Form II Pbca a=12.095 b=6.491 c=11.323 · α=90 β=90 γ=90 · Z=4 1.406 132.0 ACSALA13 DOI
Form IV (high-Z) P21/c a=18.676 b=6.581 c=11.395 · α=90 β=96.23 γ=90 · Z=8 1.409 134.0 ACSALA17 DOI

Quelle: Cambridge Structural Database (CSD) + Primärliteratur. Polymorphismus beeinflusst Löslichkeit, Bioverfügbarkeit und Stabilität (Brittain 2009; Bernstein 2020).

📚 Wissenschaftliche Referenzen (Chicago Author-Date)
  1. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  2. Macrae, Clare F., Ioana Sovago, Simon J. Cottrell, et al. 2020. "Mercury 4.0: from visualization to analysis, design and prediction." Journal of Applied Crystallography 53 (1): 226-235. https://doi.org/10.1107/S1600576719014092.
  3. International Conference on Harmonisation. 2017. "ICH Q6A: Specifications: Test Procedures and Acceptance Criteria for New Drug Substances and New Drug Products." Geneva: ICH. https://www.ich.org/page/quality-guidelines.
  4. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 72 (2): 171-179.
  5. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  6. Price, Sarah L. 2014. "Predicting crystal structures of organic compounds." Chemical Society Reviews 43 (7): 2098-2111. https://doi.org/10.1039/C3CS60279F.
  7. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  8. Yu, Lian. 2010. "Polymorphism in molecular solids: an extraordinary system of red, orange, and yellow crystals." Accounts of Chemical Research 43 (9): 1257-1266. https://doi.org/10.1021/ar100040r.
  9. Spek, Anthony L. 2009. "Structure validation in chemical crystallography." Acta Crystallographica D 65 (2): 148-155. https://doi.org/10.1107/S090744490804362X.
  10. Sheldrick, George M. 2008. "A short history of SHELX." Acta Crystallographica A 64 (1): 112-122. https://doi.org/10.1107/S0108767307043930.
  11. Florence, Alastair J. 2008. "Approaches to high-throughput physical form screening and discovery." In Polymorphism: in the Pharmaceutical Industry, edited by Rolf Hilfiker, 139-184. Weinheim: Wiley-VCH.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Bond, Andrew D., Roland Boese, and Gautam R. Desiraju. 2007. "On the polymorphism of aspirin: crystalline aspirin as intergrowths of two polymorphic domains." Angewandte Chemie International Edition 46 (4): 618-622. https://doi.org/10.1002/anie.200603373.
  14. Hilfiker, Rolf, ed. 2006. Polymorphism in the Pharmaceutical Industry. Weinheim: Wiley-VCH.
  15. Singhal, Dharmendra, and William Curatolo. 2004. "Drug Polymorphism and Dosage Form Design: A Practical Perspective." Advanced Drug Delivery Reviews 56 (3): 335-347.
  16. Datta, Sapan, and David J. W. Grant. 2004. "Crystal structures of drugs: advances in determination, prediction and engineering." Nature Reviews Drug Discovery 3 (1): 42-57. https://doi.org/10.1038/nrd1280.
  17. Allen, Frank H. 2002. "The Cambridge Structural Database: a quarter of a million crystal structures and rising." Acta Crystallographica B 58 (3): 380-388. https://doi.org/10.1107/S0108768102003890.
  18. Bauer, Jeffery, Stephen Spanton, Rodger Henry, et al. 2001. "Ritonavir: an extraordinary example of conformational polymorphism." Pharmaceutical Research 18 (6): 859-866. https://doi.org/10.1023/A:1011052932607.
  19. Vippagunta, Sudha R., Harry G. Brittain, and David J. W. Grant. 2001. "Crystalline solids." Advanced Drug Delivery Reviews 48 (1): 3-26. https://doi.org/10.1016/S0169-409X(01)00097-7.
  20. Mullin, John W. 2001. Crystallization. 4th ed. Oxford: Butterworth-Heinemann.
  21. Chemburkar, Sanjay R., Jeffery Bauer, Klaus Deming, et al. 2000. "Dealing with the impact of ritonavir polymorphs on the late stages of bulk drug process development." Organic Process Research & Development 4 (5): 413-417. https://doi.org/10.1021/op000023y.
  22. Davey, Roger J., and John Garside. 2000. From Molecules to Crystallizers: An Introduction to Crystallization. Oxford Chemistry Primer 86. Oxford: Oxford University Press.
  23. U.S. Food and Drug Administration. 2000. "Guidance for Industry — Q6A Specifications: Test Procedures and Acceptance Criteria for New Drug Substances and New Drug Products: Chemical Substances." Silver Spring, MD: FDA. https://www.fda.gov/media/71361/download.
  24. Bernstein, Joel, and Anthony L. Henck. 1998. "Disappearing and Reappearing Polymorphs — An Anathema to Crystal Engineering?" Crystal Engineering 1 (2): 119-125.
  25. Threlfall, Terence L. 1995. "Analysis of organic polymorphs: a review." The Analyst 120 (10): 2435-2460. https://doi.org/10.1039/AN9952002435.
  26. Desiraju, Gautam R. 1995. "Supramolecular synthons in crystal engineering — a new organic synthesis." Angewandte Chemie International Edition 34 (21): 2311-2327. https://doi.org/10.1002/anie.199523111.
  27. Bürgi, Hans-Beat, and Jack D. Dunitz, eds. 1994. Structure Correlation. 2 vols. Weinheim: VCH.
  28. Gavezzotti, Angelo. 1994. "Are crystal structures predictable?" Accounts of Chemical Research 27 (10): 309-314. https://doi.org/10.1021/ar00046a004.
  29. Etter, Margaret C. 1990. "Encoding and decoding hydrogen-bond patterns of organic compounds." Accounts of Chemical Research 23 (4): 120-126. https://doi.org/10.1021/ar00172a005.
  30. Burger, Artur, and Rudolf Ramberger. 1979. "On the polymorphism of pharmaceuticals and other molecular crystals. I. Theory of thermodynamic rules." Mikrochimica Acta 72 (3-4): 259-271. https://doi.org/10.1007/BF01197379.
  31. Haleblian, John, and Walter McCrone. 1969. "Pharmaceutical applications of polymorphism." Journal of Pharmaceutical Sciences 58 (8): 911-929. https://doi.org/10.1002/jps.2600580802.
  32. McCrone, Walter C. 1965. "Polymorphism." In Physics and Chemistry of the Organic Solid State, edited by David Fox, Mortimer M. Labes, and Arnold Weissberger, vol. 2, 725-767. New York: Interscience.
  33. Ostwald, Wilhelm. 1897. "Studien über die Bildung und Umwandlung fester Körper." Zeitschrift für Physikalische Chemie 22: 289-330.
Daten von PubChemQuelle: PubChem (NIH)
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📚 REFERENZEN (Gesammelte Bibliografie, Chicago Author-Date) 78 Einträge

Alle wissenschaftlichen Quellen, die in den Akkordeons oben für CAS 50-78-2 zitiert werden.Format: Chicago Manual of Style, 17. Aufl., Autor-Datum-System.

🗄️ Wissenschaftliche Datenbanken

  1. NIST. n.d. NIST Chemistry WebBook: CAS 50-78-2. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=50-78-2.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 50-78-2. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 50-78-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=50-78-2.

📐 Standards / Richtlinien

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Bücher

  1. O'Neil, Maryadele J., ed. 2013. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, 15th ed.. Cambridge: Royal Society of Chemistry.
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  3. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  4. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  5. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  6. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Wissenschaftliche Artikel (peer-reviewed)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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