4-chloro-N-methylbutanamide

• ChemBase ID: 260191
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: C(=O)(NC)CCCCl
• Canonical SMILES: CNC(=O)CCCCl
• InChI: InChI=1S/C5H10ClNO/c1-7-5(8)3-2-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: PDJTYMCHTPYBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylbutanamide
• IUPAC Traditional name: 4-chloro-N-methylbutanamide
• Synonyms: 4-chloro-N-methylbutanamide

Database IDs

• MDL Number: MFCD03550598
• PubChem SID: 164316101
• PubChem CID: 3569722

CALCULATED PROPERTIES

• Acid pKa: 14.803363
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25640523
• LogD (pH = 7.4): 0.25640547
• Log P: 0.2564055
• Molar Refractivity: 33.5702 cm^3
• Polarizability: 13.023002 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%