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

• ChemBase ID: 92121
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: N1(CCN(c2c(cccc2)Br)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1Br)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16/h4-7H,8-11H2,1-3H3
• InChIKey: QEKMJBDSLYRIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-bromophenyl)piperazine-1-carboxylate; 1-(2-Bromophenyl)-4-(tert-butoxycarbonyl)piperazine; 4-(2-Bromophenyl)piperazine, N1-BOC protected; 4-(2-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 494773-35-2
• MDL Number: MFCD08064040
• PubChem SID: 162078819
• PubChem CID: 16414221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.597303
• LogD (pH = 7.4): 3.597307
• Log P: 3.597307
• Molar Refractivity: 83.8599 cm^3
• Polarizability: 32.00279 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%