3-phenylpyridine-2-carboxylic acid

• ChemBase ID: 78026
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(c(ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-10(7-4-8-13-11)9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChIKey: SJLPJJGKJSOUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-phenylpyridine-2-carboxylic acid
• Synonyms: 3-Phenylpicolinic acid; 3-Phenylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 103863-15-6
• MDL Number: MFCD04114112
• PubChem SID: 162042861
• PubChem CID: 2762789

CALCULATED PROPERTIES

• Acid pKa: 0.8476939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60990965
• LogD (pH = 7.4): -0.780569
• Log P: 0.9992565
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.726799 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant