1,4-bis[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 169901
• Molecular Formular: C24H34N2O6
• Molecular Mass: 446.53656
• Monoisotopic Mass: 446.24168682
• SMILES: c1(c(ccc(c1OC)CN1CCN(CC1)Cc1c(c(c(cc1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C24H34N2O6/c1-27-19-9-7-17(21(29-3)23(19)31-5)15-25-11-13-26(14-12-25)16-18-8-10-20(28-2)24(32-6)22(18)30-4/h7-10H,11-16H2,1-6H3
• InChIKey: SZYPCHFFOGTJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1,4-bis[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1,4-Bis[(2,3,4-trimethoxyphenyl)methyl]piperazine; 1,4-Bis(2,3,4-trimethoxybenzyl)piperazine; Hexametazidine

Database IDs

• CAS Number: 1257-19-8
• PubChem SID: 162264033
• PubChem CID: 2873831

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.92921627
• LogD (pH = 7.4): 2.3619003
• Log P: 2.5402076
• Molar Refractivity: 124.0426 cm^3
• Polarizability: 48.40826 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H291150

Hexametazidine is an impurity of Trimetazidine (T795610). Trimetazidine impurity B. Hexametazidine can protect the myocardium from injury by ischemia and reperfusion.