tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 92886
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)Cc1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
• InChIKey: JSRUCGIETXRETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-bromobenzyl)piperazine-1-carboxylate; tert-Butyl 4-(4-bromobenzyl)piperazine-1-carboxylate; 4-(4-Bromobenzyl)piperazine, N1-BOC protected 95%

Database IDs

• CAS Number: 844891-10-7
• MDL Number: MFCD06659068
• PubChem SID: 162079584
• PubChem CID: 2795519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1336727
• LogD (pH = 7.4): 3.4253252
• Log P: 3.43066
• Molar Refractivity: 87.974 cm^3
• Polarizability: 34.185204 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%