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

• ChemBase ID: 77059
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: [nH]1c2ccc(cc2nc1c1cc(ccc1OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)ccc(c2)C(=O)O)OC
• InChI: InChI=1S/C16H14N2O4/c1-21-10-4-6-14(22-2)11(8-10)15-17-12-5-3-9(16(19)20)7-13(12)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: WOUDRFOZPQYMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103878
• PubChem CID: 26370448

CALCULATED PROPERTIES

• Acid pKa: 3.2517142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9207422
• LogD (pH = 7.4): -0.6322529
• Log P: 1.9964474
• Molar Refractivity: 90.2527 cm^3
• Polarizability: 32.27466 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant