N-(butan-2-yl)-2-chloropyridine-3-carboxamide

• ChemBase ID: 49432
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C(=O)(c1c(nccc1)Cl)NC(CC)C
• Canonical SMILES: CC(NC(=O)c1cccnc1Cl)CC
• InChI: InChI=1S/C10H13ClN2O/c1-3-7(2)13-10(14)8-5-4-6-12-9(8)11/h4-7H,3H2,1-2H3,(H,13,14)
• InChIKey: QFLXUEXNFXGGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-(sec-Butyl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD03396426
• PubChem SID: 162054195
• PubChem CID: 4648524

CALCULATED PROPERTIES

• Acid pKa: 12.747154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9500157
• LogD (pH = 7.4): 1.9500152
• Log P: 1.950017
• Molar Refractivity: 57.4337 cm^3
• Polarizability: 21.598305 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false