2-phenylpyridine-3-carboxylic acid

• ChemBase ID: 87920
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(c(ccc1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChIKey: VLQVAEFYIADOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33421-39-5
• MDL Number: MFCD03069417
• PubChem SID: 162074960
• PubChem CID: 97489

CALCULATED PROPERTIES

• Acid pKa: 2.6999226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6431381
• LogD (pH = 7.4): -0.85743743
• Log P: 1.8990418
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.722172 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%