2-aminobenzene-1,3-dicarboxylic acid

• ChemBase ID: 10241
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(cccc(c1N)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)C(=O)O
• InChI: InChI=1S/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: LDOMKUVUXZRECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 2-aminobenzene-1,3-dicarboxylic acid
• Synonyms: 2,6-Dicarboxy Aniline; 2-Aminoisophthalic acid; 2-Aminobenzene-1,3-dicarboxylic acid; 2,6-Dicarboxyaniline

Database IDs

• CAS Number: 39622-79-2
• MDL Number: MFCD00817808
• PubChem SID: 160973548
• PubChem CID: 292916

CALCULATED PROPERTIES

• Acid pKa: 4.002936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2784957
• LogD (pH = 7.4): -3.7317731
• Log P: 1.7594857
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.255606 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350°C; 302-304 [>350]

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%