6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 78592
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1cc(ccc1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
• InChIKey: DLFLQXUYRFIFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-phenylpyridine-3-carboxylic acid
• Synonyms: 6-phenylnicotinic acid; 6-Phenylpyridine-3-carboxylic acid; 3-Carboxy-6-phenylpyridine; 6-Phenylnicotinic acid 90%

Database IDs

• CAS Number: 29051-44-3
• MDL Number: MFCD03086128
• PubChem SID: 162043355
• PubChem CID: 120118

CALCULATED PROPERTIES

• Acid pKa: 3.922404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6864661
• LogD (pH = 7.4): -0.8408924
• Log P: 2.113576
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.718246 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%