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

• ChemBase ID: 66525
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: N1(C(CNCC1)c1cc(ccc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cccc(c1)C1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-17-10-13(18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3
• InChIKey: AQZSCLDFLZZVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(3-bromophenyl)piperazine-1-carboxylate
• Synonyms: 1-Boc-2-(3-Bromophenyl)piperazine

Database IDs

• CAS Number: 886767-65-3
• MDL Number: MFCD07782036
• PubChem SID: 162032263
• PubChem CID: 45036903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.20332
• LogD (pH = 7.4): 2.796992
• Log P: 3.107379
• Molar Refractivity: 82.3495 cm^3
• Polarizability: 32.35796 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%