5-amino-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 810276
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12[nH]c(nc1cc(cc2)N)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: JXXWTOCDJBQRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-amino-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-AMINO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 372953-13-4

CALCULATED PROPERTIES

• Acid pKa: -0.2298379
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2023007
• LogD (pH = 7.4): -1.6463712
• Log P: -1.1925205
• Molar Refractivity: 46.4023 cm^3
• Polarizability: 18.12661 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%