ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 62460
• Molecular Formular: C10H15ClN2O4
• Molecular Mass: 262.6901
• Monoisotopic Mass: 262.07203465
• SMILES: N1(C(C(=O)NCC1)CC(=O)OCC)C(=O)CCl
• Canonical SMILES: CCOC(=O)CC1C(=O)NCCN1C(=O)CCl
• InChI: InChI=1S/C10H15ClN2O4/c1-2-17-9(15)5-7-10(16)12-3-4-13(7)8(14)6-11/h7H,2-6H2,1H3,(H,12,16)
• InChIKey: RSLPGWDVPNKNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: [1-(2-Chloro-acetyl)-3-oxo-piperazin-2-yl]-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD08898708
• PubChem SID: 162028199
• PubChem CID: 18524131

CALCULATED PROPERTIES

• Acid pKa: 13.227661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8927462
• LogD (pH = 7.4): -0.8927468
• Log P: -0.8927462
• Molar Refractivity: 59.894 cm^3
• Polarizability: 23.646257 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false