Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane

CAS 38891-59-7  ·  C20H28ClNO4  ·  MW 381.9 g/mol

Caricamento molecola...
Modello 3D Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane, CAS 38891-59-7, formula molecolare C20H28ClNO4, massa molare 381.9 g/mol
Informazioni su Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane

Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane è un composto chimico registrato con il numero CAS 38891-59-7, con formula bruta C20H28ClNO4, e massa molare di 381.9 g/mol.

La molecola contiene 54 atomi collegati da 54 legami chimici. Il nome sistematico IUPAC completo di questo composto è 2-aminoethanol;2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 99.2 Ų, 4 donatori e 5 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche
Molecular formulaC20H28ClNO4
Molar mass381.9 g/mol
IUPAC2-aminoethanol;2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1C(O1)CCl.C(CO)N
InChIKeyDFVYRWKYWYCYBK-UHFFFAOYSA-N
logP (XLogP3)—
PSA99.2 Ų
HBD / HBA4 / 5
PubChem CIDCID 167996465 ↗
Letteratura scientifica

Related literature

1 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filtri:Esporta:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Sinonimi
38891-59-7 · Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane · RefChem:861076 · Phenol, 4,4?-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane
Fonti dei dati
Molecole correlate
📜 Licenza e provenienzaPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 3 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/167996465
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7), C20H28ClNO4 - 3D ball-and-stick molecular model, engraved element symbols (C H Cl N O), MolGod STL previewScarica immagine

MG-STL-38891-59-7-ENGRAVED · 660,328 △ · 31 MB · SHA-256 252ecca095342562

Scarica il modello 3D · ENGRAVED · C H Cl N O

Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7), C20H28ClNO4 - 3D ball-and-stick molecular model, MolGod STL previewScarica immagine

MG-STL-38891-59-7-NORMAL · 23,040 △ · 1 MB · SHA-256 3ad60514c3476aa5

Scarica il modello 3D

Modello
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane · 38891-59-7
InChIKey
DFVYRWKYWYCYBK-UHFFFAOYSA-N
Licenza
CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione
MolGod Scientific — Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7)
Scheda di licenza e provenienza
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane (CAS 38891-59-7) →
Scheda molecolare MolGod
Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-aminoethanol and 2-(chloromethyl)oxirane →
Dati di origine
PubChem CID 167996465 ↗
Informazioni sul modello
STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL)
3ad60514c3476aa5564e0a7e847004c60596e26a79bd3798e907cc7459ba3130
MD5 (STL)
b9f4bc08132f9832f3902129cb408fef
Identificativo del modello
MG-STL-38891-59-7
Trasformazione
Mesh a sfere e bastoncini MolGod Scientific
Modifiche
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
non ancora pubblicato

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.

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