CAS: 83015-26-3; Atomoxetine

• 英文名称Atomoxetine
• 中文名称托莫西汀
• IUPAC名称Benzenepropanamine, N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-
• 其它别名N-Methyl-3-(2-methylphenoxy)benzenepropanamine
• CAS编号83015-26-3
• MFCD编号:MFCD06804608
• EINECS号:617-427-9
• 分子式:C17H21NO
• 分子量:255.36
• 产品CID: 1819680
• 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: VHGCDTVCOLNTBX-QGZVFWFLSA-N
• 1S/C17H21NO/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/t17-/m1/s1…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数6.0

物理性质

• 熔点161-165 °C
• 沸点389.0±37.0 °C at 760 mmHg
• 闪点164.1±16.0 °C
• 密度1.0±0.1 g/cm3
• pKa:10.15±0.10(预测)
• PSA:21.26
• LogP:3.28
• 折射率1.552
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性In water, 54.64 mg/L at 25 °C (est)
• 外观形态固体-粉末
• 储存条件-20°C，密闭，干燥环境

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS06 & GHS05 & GHS09;
  注释: Health hazard & Skull and crossbones & Corrosion & Environment
• 危险类别生殖毒性 类别2
  急性毒性 类别3(吸入)
  急性毒性 类别3(经口)
  严重眼损伤 类别1
  水生慢性毒性 类别2
• 警示词Danger(危险)
• 危险描述H361 |怀疑对生育能力或胎儿造成损害.
  H331 |吸入会中毒.
  H301 |吞咽会中毒.
  H318 |造成严重眼损伤.
  H411 |对水生生物有毒并具有长期持续影响.
• 防范说明P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501
• 安全声明22-24/25

欧盟法规

上下游产品

合成工艺路线路线简述

• 114133-37-8 = 83015-26-3
  反应条件:1.1 Reagents: Triphenylphosphine,Diisopropyl Azodicarboxylate Solvents: Tetrahydrofuran; Overnight,Rt
  标题:Chemoenzymatic Asymmetric Synthesis Of Fluoxetine,Atomoxetine,Nisoxetine,And Duloxetine
  作者:Rej,Rohan Kalyan; Et Al
  参考文献:Tetrahedron: Asymmetry 日期:2013 卷标:24(15-16) 页码:913-918]
  
  = 83015-26-3
  反应条件:1.1 Reagents: Borane Solvents: Tetrahydrofuran; 0 °C; 0.5 H,0 °C; 6 H,0 °C -> Reflux; Reflux -> Rt1.2 Reagents: Methanol; Rt; 10 Min,Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; 0.5 H,Rt -> Reflux
  标题:Minimizing Aryloxy Elimination In Rhi-Catalyzed Asymmetric Hydrogenation Of β-Aryloxyacrylic Acids Using A Mixed-Ligand Strategy
  作者:Li,Yang; Et Al
  参考文献:Chemistry - A European Journal 日期:2015 卷标:21(46) 页码:16387-16390]
  
  = 83015-26-3
  反应条件:1.1 Reagents: (Dimethyl Sulfide)Trihydroboron Solvents: Tetrahydrofuran; 30 Min,0 °C; 6 H,0 °C -> Reflux; Reflux -> Rt1.2 Solvents: Methanol; 30 Min,Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; 1 H,Reflux; Reflux -> Rt1.4 Reagents: Sodium Hydroxide Solvents: Water; Ph 14,Rt
  标题:Enantioselective Heck Arylation Of Acyclic Alkenol Aryl Ethers: Synthetic Applications And Dft Investigation Of The Stereoselectivity
  作者:Polo,Ellen Christine; Et Al
  参考文献:Advanced Synthesis & Catalysis 日期:2020 卷标:362(4) 页码:884-892]
  
  100306-34-1 = 83015-26-3
  反应条件:1.1 Reagents: Triphenylphosphine,Diethyl Azodicarboxylate Solvents: Tetrahydrofuran; 16 H,Rt1.2 Solvents: Ethanol,Water; 12 H,120 °C
  标题:Candida Tenuis Xylose Reductase Catalyzed Reduction Of Aryl Ketones For Enantioselective Synthesis Of Active Oxetine Derivatives
  作者:Vogl,Michael; Et Al
  参考文献:Chirality 日期:2012 卷标:24(10) 页码:847-853]
  
  593-51-1 = 83015-26-3
  反应条件:1.1 Reagents: Sodium Cyanoborohydride; 24 H,Rt
  标题:Catalyst-Controlled Wacker-Type Oxidation: Facile Access To Functionalized Aldehydes
  作者:Wickens,Zachary K.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2014 卷标:136(3) 页码:890-893]
  
  115290-81-8 = 83015-26-3 [标题:Reaction Conditions
  标题:Zncl2-Promoted Asymmetric Hydrogenation Of β-Secondary-Amino Ketones Catalyzed By A P-Chiral Rh-Bisphosphine Complex
  作者:Hu,Qiupeng; Et Al
  参考文献:Angewandte Chemie 日期:2015 卷标:54(7) 页码:2260-2264]
  
  33401-74-0 = 83015-26-3 [标题:Reaction Conditions
  标题:Highly Catalytic Enantioselective Reformatsky Reaction With Aldehydes And Ketones Using An Available Prolinol Ligand
  作者:Ouyang,Lu; Et Al
  参考文献:Acs Omega 日期:2020 卷标:5(27) 页码:16967-16975]
  
  82248-59-7 = 83015-26-3
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Ethyl Acetate,Water
  标题:Site-Selective And Versatile Aromatic C-H Functionalization By Thianthrenation
  作者:Berger,Florian; Et Al
  参考文献:Nature (London 日期:2019 卷标:567(7747) 页码:223-228]
  
  180961-72-2 = 83015-26-3
  反应条件:1.1 Solvents: Dichloromethane1.2 Reagents: Triethylamine,Methanesulfonyl Chloride1.3 Solvents: Dichloromethane1.4 -1.5 Solvents: Diethyl Ether
  标题:A Stereospecific Ruthenium-Catalyzed Allylic Alkylation
  作者:Trost,Barry M.; Et Al
  参考文献:Angewandte Chemie 日期:2002 卷标:41(6) 页码:1059-1061]
  
  1047675-93-3 = 83015-26-3
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; 0 °C; 0 °C -> Rt; 1 H,Reflux1.2 Reagents: Sodium Hydroxide Solvents: Water; 0 °C
  标题:Nucleophilic Addition Of Phenol Derivatives To Methyl 1-Nitrocyclopropanecarboxylates
  作者:Lifchits,Olga; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2008 卷标:73(17) 页码:6838-6840]
  
  114446-47-8 = 83015-26-3
  反应条件:1.1 Solvents: Ethanol,Water
  标题:Chemoenzymatic Synthesis Of The Non-Tricyclic Antidepressants Fluoxetine,Tomoxetine And Nisoxetine
  作者:Liu,Hui-Ling; Et Al
  参考文献:Perkin 1 日期:2000 卷标:(11) 页码:1767-1769]
  
  114446-47-8 = 83015-26-3 [标题:Reaction Conditions
  标题:Iodinated Tomoxetine Derivatives As Selective Ligands For Serotonin And Norepinephrine Uptake Sites
  作者:Chumpradit,Sumalee; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1992 卷标:35(23) 页码:4492-7]
  
  115290-79-4 = 83015-26-3
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 4 H,60 - 65 °C
  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]
  
  115290-79-4 = 83015-26-3
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 3 H,65 - 70 °C
  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]
  
  = 83015-26-3 [标题:Reaction Conditions
  标题:A New Route To Separate The Key Intermediate Of Atomoxitine
  作者:Jia,Aiqiong; Et Al
  参考文献:Sichuan Huagong 日期:2011 卷标:14(5) 页码:5-6]
  
  = 83015-26-3 [标题:Reaction Conditions
  标题:Enantioselective Palladium-Catalyzed Insertion Of α-Aryl-α-Diazoacetates Into The O-H Bonds Of Phenols
  作者:Xie,Xiu-Lan; Et Al
  参考文献:Angewandte Chemie 日期:2014 卷标:53(11) 页码:2978-2981]
  
  33401-74-0 = 83015-26-3 [标题:Reaction Conditions
  标题:Enantioselective Reformatsky Reaction Of Ketones Catalyzed By Chiral Indolinylmethanol
  作者:Luo,Renshi; Et Al
  参考文献:European Journal Of Organic Chemistry 日期:2020 卷标:2020(30) 页码:4805-4811

海关参考信息

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

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