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

• ChemBase ID: 35779
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c(nc2c1ccc(C(=O)O)c2)C)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1c(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C17H16N2O2/c1-10-6-11(2)8-14(7-10)19-12(3)18-15-9-13(17(20)21)4-5-16(15)19/h4-9H,1-3H3,(H,20,21)
• InChIKey: QYJNXRAUZIPPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-2-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03021457
• PubChem SID: 160999086
• PubChem CID: 5048736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5789267
• LogD (pH = 7.4): 0.46945536
• Log P: 1.6733276
• Molar Refractivity: 91.7414 cm^3
• Polarizability: 32.56222 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.327456

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false