methyl 3-(2-chloroacetamido)propanoate

• ChemBase ID: 251598
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C(=O)(CCNC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)NCCC(=O)OC
• InChI: InChI=1S/C6H10ClNO3/c1-11-6(10)2-3-8-5(9)4-7/h2-4H2,1H3,(H,8,9)
• InChIKey: QSZIGTZFEBZNHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetamido)propanoate
• IUPAC Traditional name: methyl 3-(2-chloroacetamido)propanoate
• Synonyms: methyl 3-(2-chloroacetamido)propanoate

Database IDs

• MDL Number: MFCD09836705
• PubChem SID: 164307508
• PubChem CID: 16641100

CALCULATED PROPERTIES

• Acid pKa: 12.8068695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40837836
• LogD (pH = 7.4): -0.40837985
• Log P: -0.40837836
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.762293 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%