2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 73636
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(c2ccccc2)[nH]c2cc(ccc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)
• InChIKey: SDDSSZSKEQLSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-phenyl-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Phenyl-1H-benzimidazole-6-carboxylic acid; 2-Phenyl-3H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 66630-70-4
• MDL Number: MFCD06245479
• PubChem SID: 162038555
• PubChem CID: 617230

CALCULATED PROPERTIES

• Acid pKa: 3.2199697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.293724
• LogD (pH = 7.4): -0.17753464
• Log P: 1.6458461
• Molar Refractivity: 77.3263 cm^3
• Polarizability: 27.260149 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful