1-[(4-bromo-2,5-dimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 162854
• 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](2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-[(4-bromo-2,5-dimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: 1-[(4-Bromo-2,5-dimethoxyphenyl)methyl]piperazine-d8; 1-(4-Bromo-2,5-dimethoxybenzyl)piperazine-d8

Database IDs

• PubChem SID: 162256989
• PubChem CID: 71314238

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: 29.658163 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684092

A labelled derivative of 1-(4-Bromo-2,5-dimethoxybenzyl)piperazine (B684090) which can be used as reference material for forensic laboratories.

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.