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

• ChemBase ID: 810547
• Molecular Formular: C12H23BrN2O2
• Molecular Mass: 307.22722
• Monoisotopic Mass: 306.09428999
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CC(C)Br
• Canonical SMILES: CC(CN1CCN(CC1)C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C12H23BrN2O2/c1-10(13)9-14-5-7-15(8-6-14)11(16)17-12(2,3)4/h10H,5-9H2,1-4H3
• InChIKey: PHGYKWDQXCLUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromopropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromopropyl)piperazine-1-carboxylate
• Synonyms: 4-(2-BROMOPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 655225-02-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6001766
• LogD (pH = 7.4): 2.1877937
• Log P: 2.2039943
• Molar Refractivity: 72.4842 cm^3
• Polarizability: 28.264969 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%