3-(2-chloroacetamido)propyl 2-chloroacetate

• ChemBase ID: 82132
• Molecular Formular: C7H11Cl2NO3
• Molecular Mass: 228.07314
• Monoisotopic Mass: 227.01159858
• SMILES: O=C(NCCCOC(=O)CCl)CCl
• Canonical SMILES: ClCC(=O)NCCCOC(=O)CCl
• InChI: InChI=1S/C7H11Cl2NO3/c8-4-6(11)10-2-1-3-13-7(12)5-9/h1-5H2,(H,10,11)
• InChIKey: JFAHEVZUCQYTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)propyl 2-chloroacetate
• IUPAC Traditional name: 3-(2-chloroacetamido)propyl 2-chloroacetate
• Synonyms: 3-[(2-chloroacetyl)amino]propyl 2-chloroacetate

Database IDs

• MDL Number: MFCD01313754
• PubChem SID: 162069251
• PubChem CID: 2778133

CALCULATED PROPERTIES

• Acid pKa: 12.250976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07905842
• LogD (pH = 7.4): 0.079053074
• Log P: 0.0790585
• Molar Refractivity: 49.1782 cm^3
• Polarizability: 19.503416 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true