6-(3-cyanophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811520
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: n1c(cccc1c1cc(ccc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H8N2O2/c14-8-9-3-1-4-10(7-9)11-5-2-6-12(15-11)13(16)17/h1-7H,(H,16,17)
• InChIKey: ZCOZAVSZIZHBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-cyanophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-cyanophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-CYANOPHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887981-96-6

CALCULATED PROPERTIES

• Acid pKa: 0.9421102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7849732
• LogD (pH = 7.4): -0.62927437
• Log P: 1.5209509
• Molar Refractivity: 61.2711 cm^3
• Polarizability: 24.541573 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%