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

• ChemBase ID: 16150
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: ZCDFRCAJGXZHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,3-benzodiazole-2-carboxylic acid; 6-methyl-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-1,3-benzodiazole-2-carboxylic acid; 5-methyl-3H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-methyl-1H-benzimidazole-2-carboxylic acid; 6-Methyl-1H-benzoimidazole-2-carboxylic acid

Database IDs

• CAS Number: 99459-47-9
• MDL Number: MFCD06800967
• PubChem SID: 160979457
• PubChem CID: 1516859

CALCULATED PROPERTIES

• Acid pKa: 1.8939128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44533694
• LogD (pH = 7.4): -1.6290578
• Log P: 1.1655265
• Molar Refractivity: 46.7431 cm^3
• Polarizability: 18.746338 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: 98%