N-(pyridin-3-yl)pyridine-2-carboxamide

• ChemBase ID: 242965
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=O)(Nc1cnccc1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)Nc1cccnc1
• InChI: InChI=1S/C11H9N3O/c15-11(10-5-1-2-7-13-10)14-9-4-3-6-12-8-9/h1-8H,(H,14,15)
• InChIKey: KFNIEYQHEQHCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-yl)pyridine-2-carboxamide
• Synonyms: N-(pyridin-3-yl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12965853
• PubChem SID: 164298875
• PubChem CID: 25146601

CALCULATED PROPERTIES

• Acid pKa: 10.252419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9871023
• LogD (pH = 7.4): 1.0132984
• Log P: 1.0156361
• Molar Refractivity: 56.9057 cm^3
• Polarizability: 21.145796 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%