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

• ChemBase ID: 294616
• Molecular Formular: C11H21BrN2O2
• Molecular Mass: 293.20064
• Monoisotopic Mass: 292.07863992
• SMILES: BrCCN1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: BrCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21BrN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3
• InChIKey: IWSFZKCIZFXAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(2-Bromoethyl)piperazine; 4-(2-BROMOETHYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 655225-01-7
• PubChem SID: 180680147
• PubChem CID: 15946441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3867311
• LogD (pH = 7.4): 1.7792056
• Log P: 1.7874193
• Molar Refractivity: 68.0654 cm^3
• Polarizability: 26.446842 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%