1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine

• ChemBase ID: 162853
• Molecular Formular: C13H19BrN2O2
• Molecular Mass: 315.20616
• Monoisotopic Mass: 314.06298986
• SMILES: c1c(c(cc(c1OC)CN1CCNCC1)OC)Br
• Canonical SMILES: COc1cc(Br)c(cc1CN1CCNCC1)OC
• InChI: InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
• InChIKey: OHXVYXBOJDDYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 2C-B-bzp
• Synonyms: 1-[(4-Bromo-2,5-dimethoxyphenyl)methyl]piperazine; 1-(4-Bromo-2,5-dimethoxybenzyl)piperazine

Database IDs

• CAS Number: 1094424-37-9
• PubChem SID: 162256988
• PubChem CID: 43090477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.284044
• LogD (pH = 7.4): 0.028369782
• Log P: 1.8321244
• Molar Refractivity: 75.9053 cm^3
• Polarizability: 29.658154 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684090

A derivative of benzylpiperazine class compounds, which are widely used as reference materials for forensic laboratories. Benzylpiperazines affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle, thus used as recreatio

REFERENCES

• Westphal, F., et al.: Forensic Sci Int., 187, 87 (2009)
• Bannwarth, W., et al.: Bioorg. Med. Chem., Lett., 6, 1525 (2009)
• Greenwald, R., et al.: J. Med. Chem., 43, 475 (2009)
• Wills, A., et al.: Curr. Opin. Chem. Biol., 7, 346 (2009)
• Heidler, P., et al.