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

• ChemBase ID: 71822
• Molecular Formular: C11H19BrN2O3
• Molecular Mass: 307.18416
• Monoisotopic Mass: 306.05790448
• SMILES: N1(CCN(CC1)C(=O)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19BrN2O3/c1-11(2,3)17-10(16)14-6-4-13(5-7-14)9(15)8-12/h4-8H2,1-3H3
• InChIKey: LFJTTZCBJLCUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112257-12-2
• MDL Number: MFCD16990579
• PubChem SID: 162103751
• PubChem CID: 15829155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8871676
• LogD (pH = 7.4): 0.8871676
• Log P: 0.8871676
• Molar Refractivity: 67.7465 cm^3
• Polarizability: 26.266739 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT