2-methyl-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 308075
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12nc([nH]c2cccc1C(=O)O)C
• Canonical SMILES: OC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C9H8N2O2/c1-5-10-7-4-2-3-6(9(12)13)8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: LVUZVFVJPPDROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 2-methyl-1H-benzimidazole-4-carboxylic acid

Database IDs

• CAS Number: 188106-94-7
• MDL Number: MFCD09864534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6498741
• LogD (pH = 7.4): -1.5999081
• Log P: -0.5959705
• Molar Refractivity: 46.6654 cm^3
• Polarizability: 18.737314 Å^3
• Polar Surface Area: 65.98 Å^2