1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 113389
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C16H14N2O2/c1-10-3-5-14(11(2)7-10)18-9-17-13-8-12(16(19)20)4-6-15(13)18/h3-9H,1-2H3,(H,19,20)
• InChIKey: XITSCVREWSXDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02939964
• PubChem SID: 162098384
• PubChem CID: 4525800

CALCULATED PROPERTIES

• Acid pKa: 2.3197289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5882078
• LogD (pH = 7.4): 0.13100041
• Log P: 1.8531588
• Molar Refractivity: 87.3007 cm^3
• Polarizability: 30.79635 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.677

Product Information

• Purity: 95+%