N-(pyridin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 125457
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: O=C(Nc1ccncc1)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccncc1
• InChI: InChI=1S/C11H9N3O/c15-11(9-2-1-5-13-8-9)14-10-3-6-12-7-4-10/h1-8H,(H,12,14,15)
• InChIKey: HVLLFBPOFNSPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(pyridin-4-yl)pyridine-3-carboxamide
• Synonyms: 4-pna; 3-pyridinecarboxamide, N-4-pyridinyl-; N-(Pyridin-4-yl)nicotinamide; 4-Pyridylnicotinamide

Database IDs

• CAS Number: 64479-79-4
• PubChem SID: 162219807
• PubChem CID: 3049109
• Chemspider ID: 2311305
• Wikipedia Title: 4-Pyridylnicotinamide

CALCULATED PROPERTIES

• Acid pKa: 10.207839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31846243
• LogD (pH = 7.4): 0.6215358
• Log P: 0.6297858
• Molar Refractivity: 57.2777 cm^3
• Polarizability: 21.13892 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 286.08°C
• Flash Point: 126.817 °C
• Density: 1.287 g/cm^3