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

• ChemBase ID: 24758
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(c(c(CN2CCNCC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCNCC1
• InChI: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
• InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: trimetazidine
• Synonyms: 1-(2,3,4-Trimethoxybenzyl)piperazine; 1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine Dihydrochloride; 1-(2,3,4-Trimethoxybenzyl)piperazine Dihydrochloride; Kyurinett; Vastarel F; Yoshimilon; Trimetazidine Dihydrochloride

Database IDs

• CAS Number: 13171-25-0
• MDL Number: MFCD00868263
• PubChem SID: 160988065
• PubChem CID: 21109

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2163296
• LogD (pH = 7.4): -0.9017554
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.411978 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 228-232°C (dec.)
• Hydrophobicity(logP): 1.175

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T795610

Coronary vasodilator. Antianginal.

REFERENCES

• Fujita, et al.: Jpn. J. Pharmacol., 17, 19 (1967)
• Harpey, C., et al.: Cardiovasc. Drug Rev., 6, 292 (1967)