methyl 2-(2-chloroacetamido)acetate

• ChemBase ID: 230923
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: C(=O)(NCC(=O)OC)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)OC
• InChI: InChI=1S/C5H8ClNO3/c1-10-5(9)3-7-4(8)2-6/h2-3H2,1H3,(H,7,8)
• InChIKey: FCYYBUGNYDVXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)acetate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)acetate
• Synonyms: (2-Chloro-acetylamino)-acetic acid methyl ester

Database IDs

• CAS Number: 76969-81-8
• MDL Number: MFCD03954031
• PubChem SID: 164286833
• PubChem CID: 2387220

CALCULATED PROPERTIES

• Acid pKa: 9.7488985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6454128
• LogD (pH = 7.4): -0.64710987
• Log P: -0.6453911
• Molar Refractivity: 34.9695 cm^3
• Polarizability: 13.959339 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.175

Product Information

• Purity: 95%