6-phenylpyridine-2-carboxylic acid

• ChemBase ID: 66784
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1(cccc(n1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChIKey: CXOPUGLYEYDAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-phenylpyridine-2-carboxylic acid
• Synonyms: 6-Phenylpyridine-2-carboxylic acid; 6-Phenylpicolinic acid

Database IDs

• CAS Number: 39774-28-2
• MDL Number: MFCD04114206
• PubChem SID: 162032520
• PubChem CID: 2762884

CALCULATED PROPERTIES

• Acid pKa: 0.9471143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92304933
• LogD (pH = 7.4): -0.48225546
• Log P: 1.5993892
• Molar Refractivity: 55.5495 cm^3
• Polarizability: 22.723923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%