3-phenylpyridine-4-carboxylic acid

• ChemBase ID: 795685
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: OC(=O)c1c(cncc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccncc1c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-6-7-13-8-11(10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
• InChIKey: SCKFWWNHOUWPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyridine-4-carboxylic acid
• IUPAC Traditional name: 3-phenylpyridine-4-carboxylic acid
• Synonyms: 3-Phenylisonicotinic acid

Database IDs

• CAS Number: 104096-15-3

CALCULATED PROPERTIES

• Acid pKa: 3.6473825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12973309
• LogD (pH = 7.4): -1.2947452
• Log P: 1.8487809
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.72117 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%