tert-butyl 3-(2-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 805428
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1c(cccc1)Br
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1Br)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3
• InChIKey: JZYJQWFNIFJNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-bromophenyl)piperazine-1-carboxylate
• Synonyms: 3-(2-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886767-53-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.352098
• LogD (pH = 7.4): 3.0823894
• Log P: 3.107379
• Molar Refractivity: 82.3495 cm^3
• Polarizability: 32.358902 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%