2-(3-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 77060
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: [nH]1c2ccc(cc2nc1c1cccc(c1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c1-20-11-4-2-3-9(7-11)14-16-12-6-5-10(15(18)19)8-13(12)17-14/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: QKVGVBCDMWTFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• PubChem SID: 162103868
• PubChem CID: 40655372

CALCULATED PROPERTIES

• Acid pKa: 2.329356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0975993
• LogD (pH = 7.4): -0.34571755
• Log P: 1.4383154
• Molar Refractivity: 83.7895 cm^3
• Polarizability: 29.757763 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant