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

• ChemBase ID: 253990
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: C(=O)(N1CCOCC1)c1ccc(CNC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C14H17ClN2O3/c15-9-13(18)16-10-11-1-3-12(4-2-11)14(19)17-5-7-20-8-6-17/h1-4H,5-10H2,(H,16,18)
• InChIKey: YZVFYJRODYKPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505364
• PubChem SID: 164309900
• PubChem CID: 39869427

CALCULATED PROPERTIES

• Acid pKa: 12.848066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5346963
• LogD (pH = 7.4): 0.53469527
• Log P: 0.53469664
• Molar Refractivity: 76.6747 cm^3
• Polarizability: 29.113302 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%