tert-butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 290287
• Molecular Formular: C15H20BrN3O4
• Molecular Mass: 386.241
• Monoisotopic Mass: 385.06371814
• SMILES: O=C(N1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1Br)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
• InChIKey: WUXKCMOKDQYLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-bromo-4-nitrophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1163126-69-9
• PubChem SID: 180675818
• PubChem CID: 54758744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5372913
• LogD (pH = 7.4): 3.5372913
• Log P: 3.5372913
• Molar Refractivity: 90.1804 cm^3
• Polarizability: 34.03428 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%