5-(3-cyanophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811618
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: OC(=O)c1cc(cnc1)c1cc(ccc1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C13H8N2O2/c14-6-9-2-1-3-10(4-9)11-5-12(13(16)17)8-15-7-11/h1-5,7-8H,(H,16,17)
• InChIKey: IATGPTBSYAGCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyanophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-cyanophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-CYANOPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 893740-73-3

CALCULATED PROPERTIES

• Acid pKa: 3.9737182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14483409
• LogD (pH = 7.4): -1.3752215
• Log P: 1.5266782
• Molar Refractivity: 62.0151 cm^3
• Polarizability: 24.534107 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%