6-chloro-N-(4-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 273956
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1cnc(cc1)Cl)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C13H11ClN2O/c1-9-2-5-11(6-3-9)16-13(17)10-4-7-12(14)15-8-10/h2-8H,1H3,(H,16,17)
• InChIKey: ICVSMZGTNJTHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-methylphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(4-methylphenyl)pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(4-methylphenyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD00114846
• PubChem SID: 164329866
• PubChem CID: 2664862

CALCULATED PROPERTIES

• Acid pKa: 11.828822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1851008
• LogD (pH = 7.4): 3.185086
• Log P: 3.1851015
• Molar Refractivity: 70.3419 cm^3
• Polarizability: 25.738033 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%