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

• ChemBase ID: 77062
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: [nH]1c2ccc(cc2nc1c1cccc(c1O)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1O)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H12N2O4/c1-21-12-4-2-3-9(13(12)18)14-16-10-6-5-8(15(19)20)7-11(10)17-14/h2-7,18H,1H3,(H,16,17)(H,19,20)
• InChIKey: GYCQNYSLNDPWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103869
• PubChem CID: 44118672

CALCULATED PROPERTIES

• Acid pKa: 3.2558749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.77478147
• LogD (pH = 7.4): -0.7849179
• Log P: 1.8467237
• Molar Refractivity: 85.7704 cm^3
• Polarizability: 30.36329 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant