1-[(4-bromophenyl)methyl]piperazine hydrochloride

• ChemBase ID: 797173
• Molecular Formular: C11H16BrClN2
• Molecular Mass: 291.61514
• Monoisotopic Mass: 290.0185382
• SMILES: Cl.C1CNCCN1Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CN1CCNCC1.Cl
• InChI: InChI=1S/C11H15BrN2.ClH/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;/h1-4,13H,5-9H2;1H
• InChIKey: GBFYODBHQSMYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(4-BroMobenzyl)piperazine hydrochloride

Database IDs

• CAS Number: 510725-48-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97114766
• LogD (pH = 7.4): 0.34217212
• Log P: 2.147467
• Molar Refractivity: 62.9789 cm^3
• Polarizability: 24.5523 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%