5-Aminoisophthalic acid

CAS 99-31-0  ·  C8H7NO4  ·  MW 181.15 g/mol

Full record: 5-Aminoisophthalic acid — Safety Data Sheet →

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3D model 5-Aminoisophthalic acid, CAS 99-31-0, molecular formula C8H7NO4, molar mass 181.15 g/mol

Model views

  • 5-Aminoisophthalic acid (CAS 99-31-0) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • 5-Aminoisophthalic acid (CAS 99-31-0) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • 5-Aminoisophthalic acid (CAS 99-31-0) – 2D structure, MolGod Viewer
    2D structure

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5-Aminoisophthalic acid, C8H7NO4, CAS 99-31-0 - 3D molecular model
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About 5-Aminoisophthalic acid

5-Aminoisophthalic acid is a chemical compound registered under number CAS 99-31-0, with the molecular formula C8H7NO4, and a molar mass of 181.15 g/mol.

The molecule contains 20 atoms connected by 20 chemical bonds. The full systematic IUPAC name of this compound is 5-aminobenzene-1,3-dicarboxylic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 0.3 (positive value, a lipophilic compound), polar surface area PSA = 101 Ų, 3 donors and 5 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC8H7NO4
Molar mass181.15 g/mol
IUPAC5-aminobenzene-1,3-dicarboxylic acid
SMILESC1=C(C=C(C=C1C(=O)O)N)C(=O)O
InChIKeyKBZFDRWPMZESDI-UHFFFAOYSA-N
logP (XLogP3)0.3
PSA101 Ų
HBD / HBA3 / 5
PubChem CIDCID 66833 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 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.

Synonyms
5-Aminoisophthalic acid · 99-31-0 · 1,3-Benzenedicarboxylic acid, 5-amino- · 3,5-Dicarboxyaniline · Isophthalic acid, 5-amino- · 5R25Y7Y34D · NSC-60141 · RefChem:532433 · DTXCID5049102 · 202-748-5 · 5-Aminobenzene-1,3-dicarboxylic acid · MFCD00002522 · 5-Amino-1,3-isophthalic acid · 5-AMINO-1,3-BENZENEDICARBOXYLIC ACID · 5-amino-isophthalic acid
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
5-Aminoisophthalic acid · 99-31-0
InChIKey
KBZFDRWPMZESDI-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — 5-Aminoisophthalic acid (CAS 99-31-0)
License & provenance record
5-Aminoisophthalic acid (CAS 99-31-0) →
MolGod molecule record
5-Aminoisophthalic acid →
Source data
PubChem CID 66833 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
7dc74b1ce62f92162aceb8d911f830fc7360643bd9f85a0e3177fb31b6ef70d0
MD5 (STL)
796317a481535f6dc35410b14c498749
MolGod Identification Number
MG_527-575-265-23
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
not published yet
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