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

• ChemBase ID: 179167
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(c(ccc(c1OC)CN1CCNCC1)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](2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-[(2,3,4-trimethoxyphenyl)methyl](2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: 1-[(2,3,4-Trimethoxy-phenyl)methyl]piperazine-d8 Dihydrochloride; 1-(2,3,4-Trimethoxy-benzyl)piperazine-d8 Dihydrochloride; Kyurinett-d8; Vastarel-d8 F; Yoshimilon-d8; Trimetazidine-d8 Dihydrochloride

Database IDs

• PubChem SID: 164235077
• PubChem CID: 45040630

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: 29.41199 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: 206-210°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T795612

Coronary vasodilator. Antianginal.

REFERENCES

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