tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 92122
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: N1(CCN(c2cc(ccc2)Br)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-7-17(8-10-18)13-6-4-5-12(16)11-13/h4-6,11H,7-10H2,1-3H3
• InChIKey: DVJZPRQEOHFPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-bromophenyl)piperazine-1-carboxylate
• Synonyms: 1-BOC-4-(3-BROMOPHENYL)PIPERAZINE; tert-Butyl 4-(3-bromophenyl)piperazine-1-carboxylate; 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)piperazine; 1-Bromo-3-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzene; 4-(3-Bromophenyl)piperazine, N1-BOC protected

Database IDs

• CAS Number: 327030-39-7
• MDL Number: MFCD07781211
• PubChem SID: 162078820
• PubChem CID: 10882380

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5972874
• LogD (pH = 7.4): 3.5973067
• Log P: 3.597307
• Molar Refractivity: 83.8599 cm^3
• Polarizability: 31.99817 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 98%