4-chloro-N-(6-methylpyridin-2-yl)butanamide

• ChemBase ID: 37665
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N(c1nc(ccc1)C)C(=O)CCCCl
• Canonical SMILES: Cc1cccc(n1)NC(=O)CCCCl
• InChI: InChI=1S/C10H13ClN2O/c1-8-4-2-5-9(12-8)13-10(14)6-3-7-11/h2,4-5H,3,6-7H2,1H3,(H,12,13,14)
• InChIKey: FCMWVGDPKDWOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(6-methylpyridin-2-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(6-methylpyridin-2-yl)butanamide
• Synonyms: 4-Chloro-N-(6-methylpyridin-2-yl)butanamide

Database IDs

• CAS Number: 540796-37-0
• MDL Number: MFCD03363852
• PubChem SID: 161000972
• PubChem CID: 5187898

CALCULATED PROPERTIES

• Acid pKa: 12.110233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7060885
• LogD (pH = 7.4): 1.7810715
• Log P: 1.7821292
• Molar Refractivity: 57.8767 cm^3
• Polarizability: 21.599808 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false