2-methylpropyl 4-(4-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 290444
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: O=C(N1CCN(c2ccc(Br)cc2)CC1)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCN(CC1)c1ccc(cc1)Br)C
• InChI: InChI=1S/C15H21BrN2O2/c1-12(2)11-20-15(19)18-9-7-17(8-10-18)14-5-3-13(16)4-6-14/h3-6,12H,7-11H2,1-2H3
• InChIKey: STCUMJNOSLPXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-(4-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-(4-bromophenyl)piperazine-1-carboxylate
• Synonyms: Isobutyl 4-(4-bromophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1226808-71-4
• PubChem SID: 180675975
• PubChem CID: 53216214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7864525
• LogD (pH = 7.4): 3.7876353
• Log P: 3.7876506
• Molar Refractivity: 83.7985 cm^3
• Polarizability: 31.997925 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%