2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 77056
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: [nH]1c2ccc(cc2nc1c1ccc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c1-21-13-6-4-9(8-14(13)22-2)15-17-11-5-3-10(16(19)20)7-12(11)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CDFQRYKCDQKTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3,4-Dimethoxyphenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• PubChem SID: 162103866
• PubChem CID: 4915430

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.487448
• Log P: 1.2540246
• Molar Refractivity: 90.2527 cm^3
• Polarizability: 32.2691 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.333305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9414791

PROPERTIES

Safety Information

• Storage Warning: Irritant