2-chloro-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide

• ChemBase ID: 253991
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C14H17ClN2O2/c15-9-13(18)16-10-11-3-5-12(6-4-11)14(19)17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,18)
• InChIKey: SWTJYJFVICYZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]acetamide

Database IDs

• MDL Number: MFCD11505365
• PubChem SID: 164309901
• PubChem CID: 39869430

CALCULATED PROPERTIES

• Acid pKa: 12.933691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.158994
• LogD (pH = 7.4): 1.1589935
• Log P: 1.1589946
• Molar Refractivity: 75.1412 cm^3
• Polarizability: 28.382393 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%