2-phenyl-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 73639
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: [nH]1c(nc2cccc(c12)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c(n2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,(H,15,16)(H,17,18)
• InChIKey: LZGYSXDYTDCYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole-4-carboxylic acid; 2-phenyl-1H-1,3-benzodiazole-7-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1H-1,3-benzodiazole-4-carboxylic acid; 2-phenyl-3H-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 2-phenyl-1H-1,3-benzodiazole-4-carboxylic acid; 2-Phenyl-1H-benzimidazole-7-carboxylic acid; 2-Phenyl-3H-benzimidazole-4-carboxylic acid

Database IDs

• CAS Number: 66630-72-6
• MDL Number: MFCD06245480
• PubChem SID: 162038558
• PubChem CID: 2771802

CALCULATED PROPERTIES

• Acid pKa: 1.1308779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85328436
• LogD (pH = 7.4): -0.41178936
• Log P: 1.3206844
• Molar Refractivity: 77.3263 cm^3
• Polarizability: 27.265379 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.731

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%