methyl 2-(2-chloroacetamido)propanoate

• ChemBase ID: 164086
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C(C(=O)NC(C(=O)OC)C)Cl
• Canonical SMILES: ClCC(=O)NC(C(=O)OC)C
• InChI: InChI=1S/C6H10ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: JWNMQNKURMACSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)propanoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)propanoate
• Synonyms: N-(Chloroacetyl)-alanine Methyl Ester; N-(Chloroacetyl)-DL-alanine Methyl Ester

Database IDs

• CAS Number: 153842-00-3
• PubChem SID: 162258221
• PubChem CID: 14260835

CALCULATED PROPERTIES

• Acid pKa: 9.77333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07664735
• LogD (pH = 7.4): -0.07825182
• Log P: -0.076626845
• Molar Refractivity: 39.4634 cm^3
• Polarizability: 15.762293 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene
• Apperance: White Solid