2-(2-phenylethyl)pyridine-3-carboxylic acid

• ChemBase ID: 812284
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: OC(=O)c1cccnc1CCc1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1CCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-14(17)12-7-4-10-15-13(12)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,16,17)
• InChIKey: FIBVUGPJCPOSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-phenylethyl)pyridine-3-carboxylic acid
• Synonyms: 2-PHENETHYL-NICOTINIC ACID

Database IDs

• CAS Number: 14578-19-9

CALCULATED PROPERTIES

• Acid pKa: 1.8624772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.057065
• LogD (pH = 7.4): -0.25033072
• Log P: 1.2535124
• Molar Refractivity: 65.0717 cm^3
• Polarizability: 24.877438 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%