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

• ChemBase编号: 14695
• 分子式: C14H24Cl2N2O3
• 平均质量: 339.25796
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride
• IUPAC传统名: trimetazidine dihydrochloride; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine dihydrochloride
• 别名: 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; Trimetazidine dihydrochloride; Trimetazidine dihydrochloride; 1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride; Kyurinett; Vastarel; Yosimilon; Preductal; Trimetazidine Dihydrochloride; 1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride

登记号

• CAS号: 13171-25-0
• EC号: 236-117-0
• MDL号: MFCD00243086
• 默克索引号: 149705
• PubChem SID: 160978002; 24883943
• PubChem CID: 83201

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2163296
• LogD (pH = 7.4): -0.9017554
• Log P: 0.90570045
• 摩尔折射率: 74.7457 cm^3
• 极化性: 29.411978 Å^3
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 231-235 °C(lit.); 231-235°C

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: TM2976100
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 生物活性机理: Inhibitor of b oxidation of fatty acid in blood vessles

产品相关信息

• 纯度: 95+%; 97%; 98%
• 成盐信息: 2 HCl
• 应用领域: Antiischaemic agent used for the treatment of angina; Potential agent for treatment of cyclosporin A-induced nephrotoxicity
• Empirical Formula (Hill Notation): C14H22N2O3 · 2HCl

详细说明

Sigma Aldrich - 653322

包装
10, 25 g in glass bottle

参考文献

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