1-(3,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 35787
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C16H14N2O2/c1-10-5-11(2)7-13(6-10)18-9-17-14-8-12(16(19)20)3-4-15(14)18/h3-9H,1-2H3,(H,19,20)
• InChIKey: USXZQTYGSRMWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(3,5-Dimethylphenyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03021469
• PubChem SID: 160999094
• PubChem CID: 4525943

CALCULATED PROPERTIES

• Acid pKa: 2.3197694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5883833
• LogD (pH = 7.4): 0.13186587
• Log P: 1.8525329
• Molar Refractivity: 87.3007 cm^3
• Polarizability: 30.798304 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false