CAS: 82640-04-8; Raloxifene Hydrochloride

• 英文名称Raloxifene Hydrochloride
• 中文名称盐酸雷洛昔芬
• IUPAC名称(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-(2-(piperidin-1-yl)ethoxy)phenyl)methanone hydrochloride
• 其它别名[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-methanone hydr°Chloride
• CAS编号82640-04-8
• MFCD编号:MFCD01938233
• EINECS号:639-789-7
• FDA UNII编号:4F86W47BR6
• 分子式:C28H28ClNO4S
• 分子量:510.04
• 产品CID: 1816690
• 同类组份化合物CAS84449-90-1 (free base)82640-04-8 (HCl)84449-90-1 (HCl)
• 产品分类生物化工 → 抑制剂 → 内分泌及激素(Endocrinology & Hormones)

• 相似结构搜索
• 产品信息参考;;
• InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
• BKXVVCILCIUCLG-UHFFFAOYSA-N…
• 计算化学: 氢键受体数6.0氢键供体数3.0可旋转键数7.0

物理性质

• 熔点143-147 °C
• 沸点728.2 °C at 760 mmHg
• 闪点394.2 °C
• 密度1.285g/cm3
• PSA:98.24
• LogP:6.8151
• 折射率1.654
• 蒸汽压1.56E-19 mmHg at 25 °C
• 溶解性DMSO: 28 mg/mL, Soluble
• 外观形态淡黄色固体
• 储存条件2-8°C
• 产品应用该化合物用于用GC-或LC-质谱测量法量化RALXIFENES的内部标准.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS09;
  注释: Health hazard & Environment
• 危险类别致癌性 类别2
  生殖毒性 类别1A
  水生急性毒性 类别1
  水生慢性毒性 类别1
  水生慢性毒性 类别3
  生殖毒性 类别2
  水生慢性毒性 类别2
  生殖毒性 类别1B
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2A
• 警示词Danger(危险)
• 危险描述H351 |怀疑致癌.
  H360 |可能损害生育能力或胎儿.
  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.
  H412 |对水生生物有害并具有长期持续影响.
  H361fd |怀疑会影响生育能力. 怀疑对胎儿造成损害.
  H411 |对水生生物有毒并具有长期持续影响.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H361 |怀疑对生育能力或胎儿造成损害.
• 防范说明P201-P202-P280-P308+P313-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明22-24/25
• 危险类别码36/37/38
• WGK Germany3

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 Raloxifene Hydrochloride 主要起始原料 6-Methoxy-2-(4-Methoxy Phenyl)-Benzo[b]Thien-3-Yl][4-[2-(1-[piperidinyl)Ethoxy]Phenyl]Methanone Hydrochloride
• 84541-36-6 = 82640-04-8
  反应条件:1.1 Reagents: Ethanethiol,Aluminum Chloride Solvents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride; 15 Min,0 - 5 °C; 10 Min,0 - 5 °C1.2 Solvents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride; 20 Min,0 - 5 °C; 3 H,Rt; Rt -> 0 °C1.3 Solvents: Tetrahydrofuran; 30 Min,0 - 5 °C1.4 Reagents: Water; 15 Min,Cooled1.5 Reagents: Hydrochloric Acid; 10 H,Rt
  标题:Expeditious Synthesis Of 3-Aryl Benzothiophene A Raloxifene Intermediate
  作者:Umareddy,Pailla; Et Al
  参考文献:Journal Of Chemical And Pharmaceutical Research 日期:2017 卷标:9(10) 页码:106-110]
  
  84449-80-9 + 63675-74-1 = 82640-04-8
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dimethylformamide,Chlorobenzene; 2 H1.2 Reagents: Aluminum Chloride Solvents: Dichloromethane; 1.5 H,27 - 29 °C1.3 Reagents: Ethanethiol; 0.5 H,32 - 34 °C
  标题:Synthesis Of Raloxifene Hydrochloride As Selective Estrogen Receptor Modulator
  作者:Chen,Yanzhong; Et Al
  参考文献:Guangdong Yaoxueyuan Xuebao 日期:2002 卷标:18(1) 页码:1-3]
  
  84449-85-4 = 82640-04-8
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; Rt -> 105 °C; 60 Min,102 - 105 °C; 105 °C -> 35 °C; 25 - 35 °C1.2 Solvents: Water; Ph 10 - 11,25 - 35 °C1.3 Solvents: Methanol,Water; Rt -> 70 °C; 45 Min,70 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; 3 H,Ph 2,65 - 70 °C1.5 Solvents: Water; 60 Min,70 °C -> 5 °C; 0 - 5 °C
  标题:An Improved Synthesis Of Raloxifene Hydrochloride: A Selective Estrogen Receptor Modulator
  作者:Bathini,Pavan Kumar; Et Al
  参考文献:Heterocyclic Letters 日期:2014 卷标:4(4) 页码:515-518]
  
  84449-81-0 + 63675-74-1 = 82640-04-8
  反应条件:1.1 Reagents: Aluminum Chloride; 30 Min,Rt; Rt -> 30 °C; 2 H,25 - 35 °C1.2 Reagents: 1-Decanethiol; 2 H,25 - 35 °C1.3 Reagents: Hydrogen,Hydrochloric Acid Solvents: Methanol; 1 H,25 - 35 °C
  标题:Industrially Viable Demethylation Reaction In Synthesis Of Raloxifene Hydrochloride
  作者:Chavakula,R.; Et Al
  参考文献:Organic Chemistry: An Indian Journal 日期:2018 卷标:14(3)]
  
  84449-90-1 = 82640-04-8
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Tetrahydrofuran
  标题:Synthesis Of Raloxifene Hydrochloride
  作者:Gong,Ping; Et Al
  参考文献:Shenyang Yaoke Daxue Xuebao 日期:2003 卷标:20(2) 页码:111-113]
  
  84449-80-9 + 63675-74-1 = 82640-04-8
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dichloromethane; 15 - 30 Min,25 - 35 °C; 2 H,40 - 45 °C1.2 Reagents: Aluminum Chloride Solvents: Dichloromethane; 30 Min,0 - 10 °C; 10 °C -> 30 °C; 2 H,25 - 35 °C1.3 Reagents: 1-Decanethiol; 2 H,25 - 35 °C1.4 Reagents: Hydrochloric Acid Solvents: Methanol,Water; 1 H,25 - 35 °C
  标题:A Green Process For Demethylation Reaction In Synthesis Of Raloxifene Hydrochloride
  作者:Chavakula,Ramadas; Et Al
  参考文献:Journal Of The Indian Chemical Society 日期:2019 卷标:96(3) 页码:391-393]
  
  84449-80-9 + 63675-74-1 = 82640-04-8
  反应条件:1.1 Reagents: Chlorobenzene,Thionyl Chloride Solvents: Dimethylformamide,Dichloromethane,Pyridine; 25 - 35 °C; 2 H,40 - 45 °C1.2 Reagents: Aluminum Chloride; 30 Min,Rt; 2 H,25 - 35 °C1.3 Reagents: 1-Decanethiol; 2 H,25 - 35 °C1.4 Reagents: Hydrogen,Hydrochloric Acid Solvents: Methanol; 1 H,25 - 35 °C
  标题:Industrially Viable Demethylation Reaction In Synthesis Of Raloxifene Hydrochloride
  作者:Chavakula,R.; Et Al
  参考文献:Organic Chemistry: An Indian Journal 日期:2018 卷标:14(3)]
  
  84449-81-0 + 63675-74-1 = 82640-04-8
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: Dichloromethane; 30 Min,0 - 10 °C; 10 °C -> 30 °C; 2 H,25 - 35 °C1.2 Reagents: 1-Decanethiol; 2 H,25 - 35 °C1.3 Reagents: Hydrochloric Acid Solvents: Methanol,Water; 1 H,25 - 35 °C
  标题:A Green Process For Demethylation Reaction In Synthesis Of Raloxifene Hydrochloride
  作者:Chavakula,Ramadas; Et Al
  参考文献:Journal Of The Indian Chemical Society 日期:2019 卷标:96(3) 页码:391-393]
  
  1627905-24-1 = 82640-04-8
  反应条件:1.1 Solvents: Dimethylformamide; Rt; 4 H,80 - 85 °C2.1 Reagents: Ethanethiol,Aluminum Chloride Solvents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride; 15 Min,0 - 5 °C; 10 Min,0 - 5 °C2.2 Solvents: 1-Ethyl-3-(3′-Dimethylaminopropyl)Carbodiimide Hydrochloride; 20 Min,0 - 5 °C; 3 H,Rt; Rt -> 0 °C2.3 Solvents: Tetrahydrofuran; 30 Min,0 - 5 °C2.4 Reagents: Water; 15 Min,Cooled2.5 Reagents: Hydrochloric Acid; 10 H,Rt
  标题:Expeditious Synthesis Of 3-Aryl Benzothiophene A Raloxifene Intermediate
  作者:Umareddy,Pailla; Et Al
  参考文献:Journal Of Chemical And Pharmaceutical Research 日期:2017 卷标:9(10) 页码:106-110]
  
  170636-68-7 = 82640-04-8
  反应条件:1.1 Solvents: Dimethylformamide2.1 Reagents: Ethanethiol Catalysts: Aluminum Chloride Solvents: 1,2-Dichloroethane
  标题:Processes For Preparing 3-(Benzoyl)-2-(4-Hydroxyphenyl)Benzothiophenes
  参考文献:European Patent Organization

海关参考信息

• 2912110000-甲醛
  2912210000-苯甲醛
  2922110001-单乙醇胺
  2922192100-二甲氨基乙醇
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