5-phenylpyridine-2-carboxylic acid

• ChemBase ID: 90330
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(ccc(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
• InChIKey: CNCJXSKAKGXNKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-phenylpyridine-2-carboxylic acid
• Synonyms: 5-phenylpyridine-2-carboxylic acid; 5-Phenylpicolinic acid; 2-Carboxy-5-phenylpyridine; 5-Phenylpyridine-2-carboxylic acid 95%; 5-Phenylpicolinic acid

Database IDs

• CAS Number: 75754-04-0
• MDL Number: MFCD04114189
• PubChem SID: 162077149
• PubChem CID: 2762870

CALCULATED PROPERTIES

• Acid pKa: 1.0408806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65752584
• LogD (pH = 7.4): -0.8008035
• Log P: 1.2299025
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.722645 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%; 97%