2-chloro-N-(3-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 49848
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H11ClN2O/c1-9-4-2-5-10(8-9)16-13(17)11-6-3-7-15-12(11)14/h2-8H,1H3,(H,16,17)
• InChIKey: IQKWTWONFDCHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methylphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-methylphenyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(3-methylphenyl)nicotinamide

Database IDs

• MDL Number: MFCD03381804
• PubChem SID: 162054611
• PubChem CID: 4604863

CALCULATED PROPERTIES

• Acid pKa: 11.487632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1851
• LogD (pH = 7.4): 3.1850677
• Log P: 3.1851015
• Molar Refractivity: 70.3419 cm^3
• Polarizability: 25.751915 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false