CAS: 82248-59-7; Atomoxetine Hydrochloride

• 英文名称Atomoxetine Hydrochloride
• 中文名称盐酸托莫西汀
• IUPAC名称(R)-N-methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride
• 其它别名Hcl, Atomoxetine; (R)-N-Methyl- -(2-Methylphenoxy)-Benzenepropanamine Hydrochloride; (R)-N-Methyl-Gamma-(2-Methylphenoxy)-Benzenepropanamine Hydrochloride; Atomoxetine Hydrochloride; Atomoxetine Hydrochloride [usan]
• CAS编号82248-59-7
• MFCD编号:MFCD06410992
• EINECS号:629-925-3
• FDA UNII编号:ASW034S0B8
• 分子式:C17H22ClNO
• 分子量:291.82
• 产品CID: 1813770
• 同类组份化合物CAS83015-26-3 (free base)82248-59-7 (HCl)
• 产品分类生物化工 → 抑制剂 → 神经信号通路(Neuronal Signaling)

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N
• InChI=1/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/s3…
• 计算化学: 氢键受体数2.0氢键供体数2.0可旋转键数6.0

物理性质

• 熔点167-169°C
• 沸点167-169°C
• 闪点9°C
• PH:D25 -38.01°; 36525 -177.26° (c = 1 in methanol); D23 -41.37° (c = 1.02 in methanol); D25 -40.3° (c = 0.94 in ethanol)
• pKa:10.13(at 25°C)
• PSA:21.26
• LogP:4.9175
• 蒸汽压2.95E-06 mmHg at 25 °C
• 溶解性Soluble In Methanol
• 外观形态白色至几乎白色固体
• 储存条件2-8°C
• 产品应用该化合物用于一种抗脱角肾素再摄入抑制剂使用:研究L-THREO-34-二氢氧苯苯丙辛(L-DOPS)在老鼠阿尔茨海默氏菌病发病病病发候中的作用,研究其对老鼠移动以研究其长期使用对老鼠大脑的影响的影响

MSDS等安全信息

• GHS象形图
• GHS符号GHS06 & GHS05 & GHS09;
  注释: Skull and crossbones & Corrosion & Environment
• 危险类别急性毒性 类别2(吸入)
  急性毒性 类别3(经口)
  特定目标器官毒性 - 单次接触 类别3
  特定目标器官毒性-重复接触 类别2
  严重眼损伤 类别1
  水生急性毒性 类别1
  水生慢性毒性 类别1
  急性毒性 类别1(吸入)
  水生慢性毒性 类别2
  急性毒性 类别3(吸入)
  急性毒性 类别3(经皮)
  严重眼刺激 类别2
  生殖毒性 类别2
  急性毒性 类别4(经口)
• 警示词Danger(危险)
• 危险描述H330 |吸入致命.
  H301 |吞咽会中毒.
  H336 |可能引起嗜睡或头晕.
  H373 |长期或反复接触可能损害器官.
  H318 |造成严重眼损伤.
  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.
  H411 |对水生生物有毒并具有长期持续影响.
  H331 |吸入会中毒.
  H311 |皮肤接触会中毒.
  H319 |造成严重眼刺激.
  H361 |怀疑对生育能力或胎儿造成损害.
  H302 |吞咽有害.
• 防范说明P210-P260-P280-P301+P310-P311
• UN编号UN1230 - class 3 - PG 2 - Methanol, solution
• 危险品标志F,T
• 安全声明22-24/25-45-36/37-16-7
• 危险类别码11-23/24/25-39/23/24/25
• 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 Atomoxetine Hydrochloride 主要起始原料 2-Iodotoluene And (R)-(+)-3-(N-Methylamino)-1-Phenyl-1-Propanol
• 83015-26-3 = 82248-59-7
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Diethyl Ether
  标题:Candida Rugosa Lipase-Catalyzed Kinetic Resolution Of β-Hydroxy-β-Arylpropionates And δ-Hydroxy-δ-Aryl-β-Oxo-Pentanoates
  作者:Xu,Chengfu; Et Al
  参考文献:Tetrahedron 日期:2005 卷标:61(8) 页码:2169-2186]
  
  63940-51-2 = 82248-59-7
  反应条件:1.1 Reagents: Sodium Hydroxide,(S)-Mandelic Acid Solvents: Water; 48 H,Rt1.2 Reagents: Sodium Hydroxide,Hydrochloric Acid Solvents: Ethyl Acetate,Water; Rt
  标题:New Technique For Synthesis Of Anti-Depression Drug Atomoxetine Hydrochloride
  作者:He,Xiaoqiang
  参考文献:Zhongguo Yaoxue Zazhi (Beijing 日期:2010 卷标:45(14) 页码:1104-1106]
  
  615-37-2 + 115290-81-8 = 82248-59-7
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Cuprous Iodide Solvents: Xylene; 130 °C1.2 Reagents: Hydrochloric Acid Solvents: Isopropanol,Tert-Butyl Methyl Ether; 0 - 5 °C
  标题:Efficient Method For Preparing 3-Aryloxy-3-Arylpropylamines And Their Optical Stereoisomers
  参考文献:Canada]
  
  115290-81-8 = 82248-59-7 [标题:Reaction Conditions
  标题:A Site Isolation-Enabled Organocatalytic Approach To Enantiopure γ-Amino Alcohol Drugs
  作者:Wang,Shoulei; Et Al
  参考文献:Tetrahedron 日期:2018 卷标:74(29) 页码:3943-3946]
  
  100306-34-1 = 82248-59-7
  反应条件:1.1 Reagents: Triphenylphosphine,Diethyl Azodicarboxylate Solvents: Tetrahydrofuran; 24 H,20 °C2.1 Solvents: Ethanol,Water; 12 H,30 °C2.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:The Synthesis Of Atomoxetine-Containing Carboxamides - Potential Human Carbonic Anhydrase Inhibitors
  作者:Shetnev,Anton A.; Et Al
  参考文献:American Chemical Science Journal 日期:2016 卷标:10(3) 页码:1-5]
  
  100306-34-1 = 82248-59-7
  反应条件:1.1 Reagents: Triphenylphosphine,Diethyl Azodicarboxylate Solvents: Tetrahydrofuran2.1 Solvents: Ethanol,Water2.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether
  标题:Chiral Synthesis Via Organoboranes. 18. Selective Reductions. 43. Diisopinocampheylchloroborane As An Excellent Chiral Reducing Reagent For The Synthesis Of Halo Alcohols Of High Enantiomeric Purity. A Highly Enantioselective Synthesis Of Both Optical Isomers Of Tomoxetine,Fluoxetine,And Nisoxetine
  作者:Srebnik,Morris; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1988 卷标:53(13) 页码:2916-20]
  
  83015-26-3 = 82248-59-7
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Diethyl Ether
  标题:An Improved Method For The Synthesis Of Optically Active Tomoxetines And Fluoxetines
  作者:Xu,Cheng-Fu; Et Al
  参考文献:Chinese Journal Of Chemistry 日期:2004 卷标:22(8) 页码:775-778]
  
  114446-47-8 = 82248-59-7
  反应条件:1.1 Solvents: Ethanol,Water1.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether
  标题:Chiral Synthesis Via Organoboranes. 18. Selective Reductions. 43. Diisopinocampheylchloroborane As An Excellent Chiral Reducing Reagent For The Synthesis Of Halo Alcohols Of High Enantiomeric Purity. A Highly Enantioselective Synthesis Of Both Optical Isomers Of Tomoxetine,Fluoxetine,And Nisoxetine
  作者:Srebnik,Morris; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1988 卷标:53(13) 页码:2916-20]
  
  114446-47-8 = 82248-59-7
  反应条件:1.1 Solvents: Water; 3 H,130 °C; 130 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Rt
  标题:A New Method For Synthesis Of Atomoxetine And Its Interaction With Azole-Containing Sulfonyl Chlorides
  作者:Korsakov,M. K.; Et Al
  参考文献:Zhurnal Organichnoi Ta Farmatsevtichnoi Khimii 日期:2013 卷标:11(4) 页码:38-41]
  
  114446-47-8 = 82248-59-7
  反应条件:1.1 Solvents: Ethanol,Water; 12 H,30 °C1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:The Synthesis Of Atomoxetine-Containing Carboxamides - Potential Human Carbonic Anhydrase Inhibitors
  作者:Shetnev,Anton A.; Et Al
  参考文献:American Chemical Science Journal 日期:2016 卷标:10(3) 页码:1-5]
  
  115290-79-4 = 82248-59-7
  反应条件:1.1 Solvents: Tetrahydrofuran
  标题:Asymmetric Synthesis Of Both Enantiomers Of Tomoxetine And Fluoxetine. Selective Reduction Of 2,3-Epoxycinnamyl Alcohol With Red-Al
  作者:Gao,Y.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1988 卷标:53(17) 页码:4081-4]
  
  115290-79-4 = 82248-59-7
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 3 H,65 °C1.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether; Rt
  标题:Regio- And Stereoselective Ring Opening Of Enantiomerically Enriched 2-Aryl Oxetanes And 2-Aryl Azetidines With Aryl Borates
  作者:Bertolini,Ferruccio; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2008 卷标:73(22) 页码:8998-9007]
  
  134619-78-6 = 82248-59-7
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Ethanol
  标题:A New Chemoenzymic Enantioselective Synthesis Of R-(-)-Tomoxetine,(R)- And (S)-Fluoxetine
  作者:Kumar,Ashok; Et Al
  参考文献:Tetrahedron Letters 日期:1991 卷标:32(16) 页码:1901-4]
  
  114133-37-8 = 82248-59-7
  反应条件:1.1 Reagents: Triphenylphosphine,Diethyl Azodicarboxylate Solvents: Diethyl Ether; -10 °C -> 0 °C1.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether
  标题:Pd-Catalyzed Kinetic Resolution Of Benzylic Alcohols: A Practical Synthesis Of (R)-Tomoxetine And (S)-Fluoxetine Hydrochlorides
  作者:Ali,Iliyas Sayyed; Et Al
  参考文献:Tetrahedron Letters 日期:2002 卷标:43(31) 页码:5435-5436]
  
  100306-34-1 = 82248-59-7
  反应条件:1.1 Reagents: Triphenylphosphine,Diethyl Azodicarboxylate Solvents: Tetrahydrofuran; Rt; 14 H,Rt1.2 Solvents: Hexane; 30 Min,Reflux2.1 Solvents: Water; 3 H,130 °C; 130 °C -> Rt2.2 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Water; Rt
  标题:A New Method For Synthesis Of Atomoxetine And Its Interaction With Azole-Containing Sulfonyl Chlorides
  作者:Korsakov,M. K.; Et Al
  参考文献:Zhurnal Organichnoi Ta Farmatsevtichnoi Khimii 日期:2013 卷标:11(4) 页码:38-41

海关参考信息

• 2902600000-乙苯
  2905121000-正丙醇
  2906210000-苄醇
  2907121100-间甲酚
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