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

• ChemBase ID: 14695
• Molecular Formular: C14H24Cl2N2O3
• Molecular Mass: 339.25796
• Monoisotopic Mass: 338.116398
• SMILES: c1(c(c(CN2CCNCC2)ccc1OC)OC)OC.Cl.Cl
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2O3.2ClH/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;2*1H
• InChIKey: VYFLPFGUVGMBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: trimetazidine dihydrochloride; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride
• Synonyms: Trimetazidine dihydrochloride; Trimetazidine dihydrochloride; 1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride; Kyurinett; Vastarel; Yosimilon; Preductal; Trimetazidine Dihydrochloride; 1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride; 盐酸曲美他嗪; 1-(2,3,4-三甲氧基苄基)哌嗪二盐酸盐; 1-(2,3,4--三甲氧苯甲基)哌嗪二盐酸盐

Database IDs

• CAS Number: 13171-25-0
• EC Number: 236-117-0
• MDL Number: MFCD00243086
• Merck Index: 149705
• PubChem SID: 160978002; 24883943
• PubChem CID: 83201

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

• Melting Point: 231-235 °C(lit.); 231-235°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: TM2976100
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Mechanism of Action: Inhibitor of b oxidation of fatty acid in blood vessles

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: 2 HCl
• Application(s): Antiischaemic agent used for the treatment of angina; Potential agent for treatment of cyclosporin A-induced nephrotoxicity
• Empirical Formula (Hill Notation): C14H22N2O3 · 2HCl

DETAILS

Sigma Aldrich - 653322

Packaging
10, 25 g in glass bottle

REFERENCES

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