CAS: 960203-27-4; 1-(2-((2,4-Dimethylphenyl)Thio)Phenyl)Piperazine Hydrobromide

• 英文名称1-(2-((2,4-Dimethylphenyl)Thio)Phenyl)Piperazine Hydrobromide
• 中文名称沃替西汀氢溴酸盐
• IUPAC名称1-(2-((2,4-dimethylphenyl)thio)phenyl)piperazine hydrobromide
• CAS编号960203-27-4
• MFCD编号:MFCD22383961
• EINECS号:696-022-9
• FDA UNII编号:TKS641KOAY
• 分子式:C18H23BrN2S
• 分子量:379.37
• 产品CID: 2015744
• 同类组份化合物CAS960203-27-4 (HBr)508233-74-7 (free base)1253056-29-9 (lactate)
• 产品分类原料药 → 神经系统用药 → 抗焦虑药

• 相似结构搜索
• InChIKey: VNGRUFUIHGGOOM-UHFFFAOYSA-N
• InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H…
• 计算化学: 氢键受体数3.0氢键供体数2.0可旋转键数3.0

物理性质

• 熔点>223°C (分解)
• PSA:40.57
• LogP:5.2161
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态浅米色至浅米色固体
• 储存条件冰箱

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS09;
  注释: Exclamation mark & Environment
• 危险类别急性毒性 类别4(经口)
  皮肤致敏 类别1
  水生急性毒性 类别1
  水生慢性毒性 类别1
  生殖毒性 类别2
  特定目标器官毒性-重复接触 类别2
  严重眼刺激 类别2
  皮肤致敏 类别1A
  特定目标器官毒性 - 单次接触 类别3
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H317 |可能引起皮肤过敏反应.
  H400 |对水生生物毒性极大.
  H410 |对水生生物毒性极大并具有长期持续影响.
  H361d |怀疑对胎儿造成损害.
  H373 |长期或反复接触可能损害器官.
  H319 |造成严重眼刺激.
  H361 |怀疑对生育能力或胎儿造成损害.
  H336 |可能引起嗜睡或头晕.
• 防范说明P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501-P264-P270-P301+P312-P330-P501
• UN编号3077

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 Vortioxetine Hydrobromide 主要起始原料 Vortioxetine
• 43204-63-3 + 1019453-85-0 = 960203-27-4
  反应条件:1.1 Solvents: Diethylene Glycol Monomethyl Ether; 100 - 110 °C; 9 H,110 °C -> 180 °C
  标题:New Method For Preparation Of Vortioxetine Hydrobromide
  参考文献:China]
  
  960203-41-2 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Binap Solvents: Toluene; Rt; Rt -> 115 °C; 7 - 8 H,105 - 115 °C
  标题:Preparation Of Vortioxetine Hydrobromide
  参考文献:China]
  
  508233-74-7 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Isopropanol; 45 °C; 30 Min,45 °C; 1 H,50 °C
  标题:Preparation Of Vortioxetine Hydrobromide
  参考文献:China]
  
  960203-41-2 = 960203-27-4
  反应条件:1.1 Reagents: Diisopropylethylamine,Cuprous Iodide Solvents: Dimethylformamide; 10 H,80 °C
  标题:Method For Preparing Vortioxetine Hydrobromide
  参考文献:China]
  
  6320-02-1 + 4214-28-2 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,(+)-Binap1.2 Reagents: Hydrogen Bromide
  标题:A New And Practical Synthesis Of Vortioxetine Hydrobromide
  作者:Mao,Yongjun; Jiang,Luobin; Chen,Tianyun; He,Haijun; Liu,Gang; Et Al
  参考文献:Synthesis 日期:2015 卷标:47(10) 页码:1387-1389]
  
  6320-02-1 + 4214-28-2 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Palladium Diacetate,Binap Solvents: Toluene; 2 H,23 °C1.2 1 H,100 °C; 100 °C -> Rt1.3 Solvents: Water; 20 Min,Rt1.4 Reagents: Hydrogen Bromide Solvents: Water; 63 °C
  标题:Process For The Preparation Of 1-[2-(2,4-Dimethylphenylsulfanyl)Phenyl]Piperazine
  参考文献:World Intellectual Property Organization]
  
  821-48-7 + 1019453-85-0 = 960203-27-4
  反应条件:1.1 Solvents: Toluene; Overnight,Reflux; Reflux -> 60 °C1.2 Reagents: Hydrogen Bromide Solvents: Water; Rt; Ph 1 - 2,Rt
  标题:Method For Synthesizing Vortioxetine Hydrobromide
  参考文献:China]
  
  13616-82-5 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Tris(Dibenzylideneacetone)Dipalladium,Binap Solvents: Toluene; Rt -> Reflux; 10 H,Reflux; Reflux -> Rt1.2 Reagents: Hydrogen Bromide Solvents: Methanol,Water; Rt -> Reflux; 2 H,Reflux; Reflux -> 15 °C; 16 H,0 - 15 °C
  标题:Preparation Of Vortioxetine And Its Intermediates
  参考文献:World Intellectual Property Organization]
  
  43204-63-3 + 2170362-58-8 = 960203-27-4
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: 1-Butanol; 48 H,Reflux
  标题:Process For The Preparation Of 1-{2-[(2,4-Dimethylphenyl)Thio]Phenyl}Piperazine And Intermediates Thereof
  参考文献:India]
  
  508233-74-7 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Isopropyl Acetate,Water; 1 H,Rt
  标题:Synthesis Of Vortioxetine Via (2-(Piperazine-1 -Yl)Phenyl)Lithium Intermediates
  参考文献:European Patent Organization]
  
  960203-41-2 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide,Hydrogen Bromide,Binap Catalysts: Tris(Dibenzylideneacetone)Dipalladium Solvents: Toluene; 7 - 8 H,105 - 115 °C
  标题:Process For Preparation Of Vortioxetine Hydrobromide
  参考文献:China]
  
  13616-82-5 = 960203-27-4
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Cuprous Iodide Solvents: Dimethyl Sulfoxide; 12 H,100 °C1.2 12 H,100 °C
  标题:Process For Preparing Vortioxetine
  参考文献:China]
  
  2135576-73-5 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Ethanol,Water; Overnight,Rt1.2 Solvents: Ethanol; 70 °C; 70 °C -> Rt; Overnight,Rt
  标题:New Route Of Synthesis To Vortioxetine Salts
  参考文献:United Kingdom]
  
  960203-42-3 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Methanol,Water; 20 - 30 °C; 1 H,50 - 60 °C
  标题:Process For The Preparation Of Vortioxetine
  参考文献:India]
  
  960203-42-3 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Methanol,Water; Rt; 2 H,Rt -> Reflux; Reflux -> Rt1.2 Solvents: Diethyl Ether; 2 H,Rt
  标题:Robust Buchwald-Hartwig Amination Enabled By Ball-Milling
  作者:Cao,Qun; Nicholson,William I.; Jones,Andrew C.; Browne,Duncan L.
  参考文献:Organic & Biomolecular Chemistry 日期:2019 卷标:17(7) 页码:1722-1726]
  
  960203-42-3 = 960203-27-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Diethyl Ether,Methanol; 28 H,Rt
  标题:Preparation Method Of Diaryl Sulfide Amine Compound
  参考文献:China]
  
  13616-82-5 = 960203-27-4
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: 3,3′-Diphenyl-5,5′-Bi-1H-1,2,4-Triazole,Copper(Ii) Triflate Solvents: Dimethyl Sulfoxide; 12 H,120 °C1.2 Reagents: Hydrogen Bromide Solvents: Acetone,Water; Rt1.3 Ph 1 - 3
  标题:Method For Synthesizing Alectinib Or Its Pharmaceutically Acceptable Salt From Treating Non-Small Cell Lung Cancer From 4-(4-Piperidinyl)Morpholine And Benzoate
  参考文献:World Intellectual Property Organization]
  
  591-50-4 + 13616-82-5 = 960203-27-4
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Binol,Tris(Dibenzylideneacetone)Dipalladium Solvents: Toluene; Rt -> Reflux; 5 H,Reflux1.2 Reagents: Sodium Tert-Butoxide Catalysts: Binol,Tris(Dibenzylideneacetone)Dipalladium; 2 H,Reflux1.3 Reagents: Hydrogen Bromide Solvents: Water; 30 Min
  标题:Vortioxetine Salt And Crystal Thereof,Their Preparation Method,Pharmaceutical Compositions And Usage
  参考文献:World Intellectual Property Organization]
  
  13616-83-6 + 1011-13-8 = 960203-27-4
  反应条件:1.1 Reagents: Sec-Butyllithium Solvents: Cyclohexane; 15 Min,-78 °C1.2 Solvents: Tetrahydrofuran; -78 °C; 17 H,Rt1.3 Reagents: Water1.4 Reagents: Hydrogen Bromide Solvents: Isopropyl Acetate,Water; 1 H,Rt
  标题:Synthesis Of Vortioxetine Via (2-(Piperazine-1 -Yl)Phenyl)Lithium Intermediates
  参考文献:World Intellectual Property Organization

海关参考信息

• 2902300000-甲苯
  2921211000-乙二胺
  2930909099-其他有机硫化合物
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管