1-(3-bromophenyl)piperazine

• ChemBase ID: 163027
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: c1cc(cc(c1)N1CCNCC1)Br
• Canonical SMILES: Brc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C10H13BrN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
• InChIKey: DOYNABJKDZARLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)piperazine
• IUPAC Traditional name: 1-(3-bromophenyl)piperazine
• Synonyms: 1-(m-Bromophenyl)piperazine Hydrochloride; 4-(3-Bromophenyl)piperazine Monohydrochloride; 1-(3-Bromophenyl)piperazine Hydrochloride; 1-(3-Bromophenyl)piperazine

Database IDs

• CAS Number: 31197-30-5; 796856-45-6
• MDL Number: MFCD03412123
• PubChem SID: 162257162
• PubChem CID: 2757154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6877883
• LogD (pH = 7.4): 0.8337191
• Log P: 2.3141139
• Molar Refractivity: 58.8648 cm^3
• Polarizability: 22.36087 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 220-225°C (dec.)

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B686565

1-(3-Bromophenyl)piperazine is a m-bromo substituted 1-phenylpiperazine derivative that showed inhibition of serotonin-3H binding to rat brain membranes in vitro.

REFERENCES

• Fuller, R.W. et al.: Biochem. Pharmacol., 29, 833 (1980)
• Mokrosz, J.L. et al.: Pol. J. Oharmacol Pharm., 44, 87 (1980)