5-phenylpyridine-3-carboxylic acid

• ChemBase ID: 80752
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1cc(cc(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
• InChIKey: VKFXHYRIHRTEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-phenylpyridine-3-carboxylic acid
• Synonyms: 5-Phenylpyridine-3-carboxylic acid; 3-Carboxy-5-phenylpyridine; 5-Phenylnicotinic acid; 5-phenylpyridine-3-carboxylic acid

Database IDs

• CAS Number: 10177-12-5
• MDL Number: MFCD03086176
• PubChem SID: 162067872
• PubChem CID: 346160

CALCULATED PROPERTIES

• Acid pKa: 3.9791248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28922495
• LogD (pH = 7.4): -1.231044
• Log P: 1.6652308
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.716469 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C; 269 - 271°C
• Hydrophobicity(logP): 2.687

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%