4-(4-cyanophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290935
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: O=C(O)c1cnccc1c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccncc1C(=O)O
• InChI: InChI=1S/C13H8N2O2/c14-7-9-1-3-10(4-2-9)11-5-6-15-8-12(11)13(16)17/h1-6,8H,(H,16,17)
• InChIKey: JBDWRDZLMVIYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-(4-cyanophenyl)pyridine-3-carboxylic acid
• Synonyms: 4-(4-Cyanophenyl)nicotinic acid

Database IDs

• CAS Number: 1261943-53-6
• PubChem SID: 180676466
• PubChem CID: 53229153

CALCULATED PROPERTIES

• Acid pKa: 2.150901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39955184
• LogD (pH = 7.4): -1.1443086
• Log P: 0.8362609
• Molar Refractivity: 62.0151 cm^3
• Polarizability: 24.535791 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%