5-aminobenzene-1,3-dicarboxylic acid

• ChemBase ID: 85176
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: O=C(c1cc(cc(c1)N)C(=O)O)O
• Canonical SMILES: Nc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: KBZFDRWPMZESDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-aminobenzene-1,3-dicarboxylic acid
• Synonyms: 5-Aminoisophthalic acid; 5-Aminobenzene-1,3-dicarboxylic acid; 3,5-Dicarboxyaniline; 5-Aminoisophthalic acid; 5-AMINO-1,3-BENZENEDICARBOXYLIC ACID; 5-氨基异邻苯二甲酸; 5-氨基间苯二甲酸

Database IDs

• CAS Number: 99-31-0
• EC Number: 202-748-5
• MDL Number: MFCD00002522
• Beilstein Number: 2805628
• PubChem SID: 24851211; 162072292
• PubChem CID: 66833

CALCULATED PROPERTIES

• Acid pKa: 4.2485456
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3760334
• LogD (pH = 7.4): -4.8739424
• Log P: 0.45948568
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.253302 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 95%; 95+%
• Linear Formula: H2NC6H3-1,3-(CO2H)2

DETAILS

MP Biomedicals - 05213438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 186279

Packaging
25, 100 g in poly bottle