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

• ChemBase ID: 174418
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1(c(ccc(c1OC)CN1CCN(CC1)C)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C
• InChI: InChI=1S/C15H24N2O3/c1-16-7-9-17(10-8-16)11-12-5-6-13(18-2)15(20-4)14(12)19-3/h5-6H,7-11H2,1-4H3
• InChIKey: SQQDLCAQLUXIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-Methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine Hydrochloride; N-Methyl Trimetazidine Dihydrochloride

Database IDs

• CAS Number: 53960-20-6
• PubChem SID: 164230328
• PubChem CID: 792457

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1913531
• LogD (pH = 7.4): 0.57430923
• Log P: 1.2887484
• Molar Refractivity: 80.0404 cm^3
• Polarizability: 31.252838 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 215-218°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M331040

N-Methyl Trimetazidine is a metabolite of Trimetazidine (T795610).

REFERENCES

• Jackson, P.J., et al.: Xenobiotica, 26, 221 (1996)