1-phenyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117297
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-9H,(H,17,18)
• InChIKey: QTVKJLNIUBHSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-phenyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Phenyl-1H-benzoimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11007740
• PubChem SID: 162102713
• PubChem CID: 5328468

CALCULATED PROPERTIES

• Acid pKa: 2.3197725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65399617
• LogD (pH = 7.4): -0.80247056
• Log P: 0.918087
• Molar Refractivity: 77.2183 cm^3
• Polarizability: 27.266424 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.046

Product Information

• Purity: 95+%