ethyl 4-(2-chloroacetamido)butanoate

• ChemBase ID: 230939
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: C(=O)(NCCCC(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)CCCNC(=O)CCl
• InChI: InChI=1S/C8H14ClNO3/c1-2-13-8(12)4-3-5-10-7(11)6-9/h2-6H2,1H3,(H,10,11)
• InChIKey: VBKNZNUFKTZHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetamido)butanoate
• IUPAC Traditional name: ethyl 4-(2-chloroacetamido)butanoate
• Synonyms: 4-(2-Chloro-acetylamino)-butyric acid ethyl ester

Database IDs

• MDL Number: MFCD00456232
• PubChem SID: 164286849
• PubChem CID: 2306732

CALCULATED PROPERTIES

• Acid pKa: 13.109826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2370908
• LogD (pH = 7.4): 0.23709005
• Log P: 0.23709081
• Molar Refractivity: 49.1725 cm^3
• Polarizability: 19.387438 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%