ethyl 4-(2-chloroacetyl)piperazine-1-carboxylate

• ChemBase ID: 118464
• Molecular Formular: C9H15ClN2O3
• Molecular Mass: 234.68
• Monoisotopic Mass: 234.07712003
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCl)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C9H15ClN2O3/c1-2-15-9(14)12-5-3-11(4-6-12)8(13)7-10/h2-7H2,1H3
• InChIKey: PTFKNHYQFQWBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloroacetyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(chloroacetyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD00860913
• PubChem SID: 162098065
• PubChem CID: 2063649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0045206207
• LogD (pH = 7.4): 0.0045206207
• Log P: 0.0045206207
• Molar Refractivity: 55.706 cm^3
• Polarizability: 21.669355 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.107

Product Information

• Purity: 95+%