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

• ChemBase ID: 67858
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2c([nH]1)cccc2C)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C9H8N2O2/c1-5-3-2-4-6-7(5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: OBQMQANOQQJNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 673487-32-6
• MDL Number: MFCD09751735
• PubChem SID: 162033593
• PubChem CID: 42609118

CALCULATED PROPERTIES

• Acid pKa: 1.9409689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4217128
• LogD (pH = 7.4): -1.6251546
• Log P: 1.1218361
• Molar Refractivity: 46.7431 cm^3
• Polarizability: 18.747746 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%