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

• ChemBase ID: 35786
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnc2c1ccc(c2)C(=O)O)OC
• InChI: InChI=1S/C16H14N2O4/c1-21-11-4-6-15(22-2)14(8-11)18-9-17-12-7-10(16(19)20)3-5-13(12)18/h3-9H,1-2H3,(H,19,20)
• InChIKey: QMADMVRXHYGRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03021466
• PubChem SID: 160999093
• PubChem CID: 3239142

CALCULATED PROPERTIES

• Acid pKa: 2.3193228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14667355
• LogD (pH = 7.4): -1.3172187
• Log P: 0.41961032
• Molar Refractivity: 90.1447 cm^3
• Polarizability: 32.281578 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false