2-chloro-N-[2-(2-chloroacetamido)ethyl]acetamide

• ChemBase ID: 85175
• Molecular Formular: C6H10Cl2N2O2
• Molecular Mass: 213.0618
• Monoisotopic Mass: 212.01193293
• SMILES: O=C(NCCNC(=O)CCl)CCl
• Canonical SMILES: ClCC(=O)NCCNC(=O)CCl
• InChI: InChI=1S/C6H10Cl2N2O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4H2,(H,9,11)(H,10,12)
• InChIKey: BQUBHNCENTUVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-chloroacetamido)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-chloroacetamido)ethyl]acetamide
• Synonyms: N,N'-1,2-Ethanediylbis[2-chloro-acetamide]; 1,2-Bis(chloroacetamido)ethane; N,N'-Bis(chloroacetyl)-1,2-diaminoethane; NSC 49395; N, N'-Bis(chloroacetyl)ethylenediamine; N1-{2-[(2-chloroacetyl)amino]ethyl}-2-chloroacetamide

Database IDs

• CAS Number: 2620-09-9
• MDL Number: MFCD00186682
• PubChem SID: 162072291
• PubChem CID: 17490

CALCULATED PROPERTIES

• Acid pKa: 11.91761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.71006197
• LogD (pH = 7.4): -0.71007353
• Log P: -0.71006185
• Molar Refractivity: 46.2626 cm^3
• Polarizability: 18.0967 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid
• Melting Point: 166-170°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Heng, S., et al.: Biochem., 45, 10062 (2006)
• Singh, A., et al.: Eur. J. Med. Chem., 44, 1607 (2006)