tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate

• ChemBase ID: 117831
• Molecular Formular: C11H19ClN2O3
• Molecular Mass: 262.73316
• Monoisotopic Mass: 262.10842016
• SMILES: C(=O)(N1CCN(C(=O)CCl)CC1)OC(C)(C)C
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19ClN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
• InChIKey: PUGUQINMNYINPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(chloroacetyl)piperazine-1-carboxylate; tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 190001-40-2
• MDL Number: MFCD06796414
• PubChem SID: 162089412
• PubChem CID: 15829156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7016723
• LogD (pH = 7.4): 0.7016723
• Log P: 0.7016723
• Molar Refractivity: 64.763 cm^3
• Polarizability: 25.308144 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.762
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%; 95+%