tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate

• ChemBase ID: 290558
• Molecular Formular: C15H20Br2N2O2
• Molecular Mass: 420.1395
• Monoisotopic Mass: 417.98915189
• SMILES: O=C(N1CCN(c2cc(Br)cc(Br)c2)CC1)OC(C)(C)C
• Canonical SMILES: Brc1cc(Br)cc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20Br2N2O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7H2,1-3H3
• InChIKey: LUTCSDRKBGOXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1121596-44-8
• PubChem SID: 180676089
• PubChem CID: 53217074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.366059
• LogD (pH = 7.4): 4.36606
• Log P: 4.36606
• Molar Refractivity: 91.4827 cm^3
• Polarizability: 34.959476 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%