3-aminobenzene-1,2-dicarboxylic acid

• ChemBase ID: 148016
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1cc(c(c(c1)N)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)cccc1C(=O)O
• InChI: InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: WGLQHUKCXBXUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-aminobenzene-1,2-dicarboxylic acid
• Synonyms: 3-Aminophthalic acid; 3-氨基苯二甲酸

Database IDs

• CAS Number: 5434-20-8
• EC Number: 226-595-9
• MDL Number: MFCD00075053
• PubChem SID: 24860307; 162242196
• PubChem CID: 79490

CALCULATED PROPERTIES

• Acid pKa: 3.8191628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8390571
• LogD (pH = 7.4): -3.4630134
• Log P: 1.1094856
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.25732 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: H2NC6H3-1,2-(CO2H)2

DETAILS

Sigma Aldrich - 335347

Packaging
1, 5 g in glass bottle