2-chloro-N-(2-acetamidoethyl)acetamide

• ChemBase ID: 251604
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: C(=O)(NCCNC(=O)C)CCl
• Canonical SMILES: CC(=O)NCCNC(=O)CCl
• InChI: InChI=1S/C6H11ClN2O2/c1-5(10)8-2-3-9-6(11)4-7/h2-4H2,1H3,(H,8,10)(H,9,11)
• InChIKey: MGROUKHXGBRDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-acetamidoethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-acetamidoethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD09863262
• PubChem SID: 164307514
• PubChem CID: 22931390

CALCULATED PROPERTIES

• Acid pKa: 12.984914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2474058
• LogD (pH = 7.4): -1.2474066
• Log P: -1.2474056
• Molar Refractivity: 41.5094 cm^3
• Polarizability: 16.16449 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.828

Product Information

• Purity: 95%