methyl 4-(2-chloroacetamido)butanoate

• ChemBase ID: 251607
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: C(=O)(NCCCC(=O)OC)CCl
• Canonical SMILES: ClCC(=O)NCCCC(=O)OC
• InChI: InChI=1S/C7H12ClNO3/c1-12-7(11)3-2-4-9-6(10)5-8/h2-5H2,1H3,(H,9,10)
• InChIKey: NWUYQYQWVAQIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroacetamido)butanoate
• IUPAC Traditional name: methyl 4-(2-chloroacetamido)butanoate
• Synonyms: methyl 4-[(chloroacetyl)amino]butanoate

Database IDs

• MDL Number: MFCD09802005
• PubChem SID: 164307517
• PubChem CID: 13379631

CALCULATED PROPERTIES

• Acid pKa: 12.979358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11971716
• LogD (pH = 7.4): -0.11971816
• Log P: -0.11971714
• Molar Refractivity: 44.4239 cm^3
• Polarizability: 17.57216 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%