2-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 410313
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C16H14N2O2/c1-9-3-5-12(10(2)7-9)15-17-13-6-4-11(16(19)20)8-14(13)18-15/h3-8H,1-2H3,(H,17,18)(H,19,20)
• InChIKey: AKRYQRBODZLVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(2,4-dimethylphenyl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9807181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1958585
• LogD (pH = 7.4): 0.7852345
• Log P: 2.5427084
• Molar Refractivity: 87.4087 cm^3
• Polarizability: 30.790854 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.43
• LOG S: -4.92
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2