1-[(2,4,6-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 179228
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1c(cc(c(c1OC)CN1CCNCC1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCNCC1)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-11-8-13(18-2)12(14(9-11)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: OBRWIIFFRKWIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-[(2,4,6-Trimethoxyphenyl)methyl]piperazine Hydrochloride; 1-(2,4,6-Trimethoxybenzyl)piperazine Dihydrochloride

Database IDs

• CAS Number: 113698-83-2
• PubChem SID: 164235138
• PubChem CID: 13863273

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.214174
• LogD (pH = 7.4): -0.9003884
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.4092 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T796020

1-(2,4,6-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity F.

REFERENCES

• Ohtaka, H., et al.: Chem. Pharmaceut. Bull., 35, 2782 (1987)