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

• ChemBase ID: 92124
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: N1(CCN(c2ccc(cc2)Br)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
• InChIKey: QKIPWYSRBGTXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate
• Synonyms: 4-(4-Bromophenyl)piperazine, N1-BOC protected; 1-BOC-4-(4-BROMOPHENYL)PIPERAZINE

Database IDs

• CAS Number: 352437-09-3
• MDL Number: MFCD07371649
• PubChem SID: 162078822
• PubChem CID: 11824027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.596109
• LogD (pH = 7.4): 3.597292
• Log P: 3.597307
• Molar Refractivity: 83.8599 cm^3
• Polarizability: 31.997925 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%