CAS: 866823-63-4; 7,8,9,10-Tetrahydro-6H-6,10-Methanoazepino[4,5-G]Quinoxaline Dihydrochloride

• 英文名称7,8,9,10-Tetrahydro-6H-6,10-Methanoazepino[4,5-G]Quinoxaline Dihydrochloride
• 中文名称7,8,9,10-四氢-6,10-甲桥-6H-吡嗪并[2,3-h][3]苯并氮杂卓二盐酸盐
• IUPAC名称7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline dihydrochloride
• 其它别名Varenicline Dihydrochloride; Varenicline (Dihydrochloride); Varenicline; Varenicline-D4 Dihydrochloride (Major); 7,8,9,10-Tetrahydro-6H-6,10-Methanoazepino[4,5-G]Quinoxaline Dihydrochloride; 7,8,9,10-Tetrahydro-6,10-Methano-6H-Pyrazino
• CAS编号866823-63-4
• MFCD编号:MFCD12546330
• 分子式:C13H15Cl2N3分子量:284.19
• 产品CID: 1869966
• 同类组份化合物CAS375815-87-5 (tartrate)866823-63-4 (HCl)249296-44-4 (free base)

• 相似结构搜索
• InChIKey: NZVVYNGXLGJKCW-UHFFFAOYSA-N
• InChI=1S/C13H13N3.2ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;;/h1-2,4-5,8-9,14H,3,6-7H2;2*1H
• 计算化学: 氢键受体数3.0氢键供体数3.0可旋转键数0.0

物理性质

• 溶解性DMSO: 57 mg/mL (200.58 Mm);Ethanol: 29 mg/mL (102.05 Mm)
• 外观形态浅绿色至淡黄色固体
• 储存条件储存在 -20°C
• 产品应用该化合物用作戒烟的辅助剂;它作为Α4Β2硝基乙酰胆碱受体(Α4Α2NACHR)的部分刺激剂,在Α6Β2NACHR也显示出部分刺激性活动,同时阻断尼古丁对非氨基甲醚的直接刺激效应,并为这些受体提供更温和的刺激.

MSDS等安全信息

• 警示词Warning
• 危险描述H302-H315-H319-H335-
• 防范说明P261-P305+P351+P338-

合成工艺路线路线简述

• 230615-59-5 = 866823-63-4
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Methanol; 2.5 H,45 Psi,Rt2.1 Solvents: Tetrahydrofuran,Water; 2.5 H,55 °C3.1 Reagents: Sodium Carbonate Solvents: Methanol,Water; 2 H,70 °C4.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]
  
  249296-44-4 = 866823-63-4
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]
  
  230615-70-0 = 866823-63-4
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Methanol,Water; 2 H,70 °C2.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]
  
  230615-69-7 + 517-21-5 = 866823-63-4
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 2.5 H,55 °C2.1 Reagents: Sodium Carbonate Solvents: Methanol,Water; 2 H,70 °C3.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]
  
  230615-51-7 = 866823-63-4
  反应条件:1.1 Reagents: Trifluoromethanesulfonic Acid,Nitric Acid Solvents: Dichloromethane,Water; 10 Min,0 °C; 0 °C -> -78 °C1.2 Solvents: Dichloromethane; 5 Min,-78 °C; 30 Min,-78 °C; 1 H,-78 °C -> 0 °C2.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Methanol; 2.5 H,45 Psi,Rt3.1 Solvents: Tetrahydrofuran,Water; 2.5 H,55 °C4.1 Reagents: Sodium Carbonate Solvents: Methanol,Water; 2 H,70 °C5.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477]
  
  230615-52-8 = 866823-63-4
  反应条件:1.1 Reagents: Pyridine Solvents: Dichloromethane; 10 Min,0 °C; 3 H,0 °C2.1 Reagents: Trifluoromethanesulfonic Acid,Nitric Acid Solvents: Dichloromethane,Water; 10 Min,0 °C; 0 °C -> -78 °C2.2 Solvents: Dichloromethane; 5 Min,-78 °C; 30 Min,-78 °C; 1 H,-78 °C -> 0 °C3.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Methanol; 2.5 H,45 Psi,Rt4.1 Solvents: Tetrahydrofuran,Water; 2.5 H,55 °C5.1 Reagents: Sodium Carbonate Solvents: Methanol,Water; 2 H,70 °C6.1 Reagents: Hydrochloric Acid Solvents: Methanol,Ethyl Acetate; Rt
  标题:Varenicline: An α4β2 Nicotinic Receptor Partial Agonist For Smoking Cessation
  作者:Coe,Jotham W.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(10) 页码:3474-3477

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2921199090-其他无环单胺
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