N-(2-chloroacetyl)-2-methoxyacetamide

• ChemBase ID: 248690
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: N(C(=O)CCl)C(=O)COC
• Canonical SMILES: COCC(=O)NC(=O)CCl
• InChI: InChI=1S/C5H8ClNO3/c1-10-3-5(9)7-4(8)2-6/h2-3H2,1H3,(H,7,8,9)
• InChIKey: NGEKJBMEFTZSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2-methoxyacetamide
• Synonyms: 2-chloro-N-(methoxyacetyl)acetamide

Database IDs

• MDL Number: MFCD06655564
• PubChem SID: 164304600
• PubChem CID: 4962129

CALCULATED PROPERTIES

• Acid pKa: 10.268753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67846507
• LogD (pH = 7.4): -0.67903817
• Log P: -0.67845774
• Molar Refractivity: 35.2384 cm^3
• Polarizability: 13.959343 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): -0.569

Product Information

• Purity: 95%