tert-butyl 4-(4-amino-2-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 290286
• Molecular Formular: C15H22BrN3O2
• Molecular Mass: 356.25808
• Monoisotopic Mass: 355.08953896
• SMILES: O=C(N1CCN(c2ccc(N)cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3
• InChIKey: UEPRIGMZKJEVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314985-71-1
• PubChem SID: 180675817
• PubChem CID: 54759042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6303992
• LogD (pH = 7.4): 2.766337
• Log P: 2.768381
• Molar Refractivity: 88.5603 cm^3
• Polarizability: 33.1684 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%