6-(3-cyanophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811658
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: OC(=O)c1ccc(nc1)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H8N2O2/c14-7-9-2-1-3-10(6-9)12-5-4-11(8-15-12)13(16)17/h1-6,8H,(H,16,17)
• InChIKey: GKSSIPVARYBMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-cyanophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-cyanophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-CYANOPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 887975-97-5

CALCULATED PROPERTIES

• Acid pKa: 3.8975298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5416938
• LogD (pH = 7.4): -0.9854357
• Log P: 2.0008292
• Molar Refractivity: 61.6431 cm^3
• Polarizability: 24.535992 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%