2-phenylpyridine-4-carboxylic acid

• ChemBase ID: 83137
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(cc(cc1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
• InChIKey: OMMKWOVBOKXXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2-phenylpyridine-4-carboxylic acid
• Synonyms: 2-Phenylpyridine-4-carboxylic acid; 2-Phenylisonicotinic acid

Database IDs

• CAS Number: 55240-51-2
• MDL Number: MFCD03086008
• PubChem SID: 162070256
• PubChem CID: 2762845

CALCULATED PROPERTIES

• Acid pKa: 3.6285567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5439335
• LogD (pH = 7.4): -0.8991505
• Log P: 2.297744
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.718178 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-268°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%