CAS: 943516-54-9; 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane

• 英文名称6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane
• 中文名称6,6-二甲基-3-氮杂双环[3.1.0]己烷
• IUPAC名称6,6-dimethyl-3-azabicyclo[3.1.0]hexane
• 其它别名6,6-二甲基-3-氮杂双环[3.1.0]己烷 (Nirmatrelvir中间体); 6,6-Dimethyl-3-Aza-Bicyclo[3.1.0]Hexane
• CAS编号943516-54-9
• MFCD编号:MFCD13176114
• EINECS号:619-017-5
• 分子式:C7H13N
• 分子量:111.18
• 产品CID: 1993694
• 产品分类有机原料→分子砌块→桥环类化合物→其它桥环类化合物

• 相似结构搜索
• InChIKey: BGOMFPZIMJCRDV-UHFFFAOYSA-N
• InChI=1/C7H13N/c1-7(2)5-3-8-4-6(5)7/h5-6,8H,3-4H2,1-2H3…
• 计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数0.0

相似化合物

物理性质

• 沸点135°C at 760 mmHg
• 闪点24°C
• 密度0.9±0.1 g/cm3
• pKa:11.51±0.40(预测)
• PSA:12.03
• LogP:0.8618
• 折射率1.466
• 蒸汽压8.0±0.2 mmHg at 25°C
• 外观形态无色至淡黄色液体
• 储存条件2-8°C(避光保存)
• 产品应用该化合物用作医药中间体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS02 & GHS05;
  注释: Flame & Corrosion
• 危险类别易燃液体 类别3
  皮肤腐蚀 类别1B
  严重眼损伤 类别1
• 警示词Danger(危险)
• 危险描述H226 |易燃液体和蒸气.
  H314 |造成严重皮肤灼伤和眼损伤.
  H318 |造成严重眼损伤.
• 防范说明P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
• 危险等级3
• UN编号1993.0
• 包装等级Ⅱ

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 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane Boceprevir Key Intermediate 主要起始原料 1037559-68-4
• 1037559-68-4 = 943516-54-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Hydroxide Solvents: Acetic Acid,Methanol; 48 H,50 Psi,Rt
  标题:Preparation Of 6,6-Dimethyl-3-Azabicyclo-[3.1.0]-Hexane
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Tetrahydrofuran; 0 °C; 10 Min,< 10 °C1.2 Reagents: Zinc Chloride Solvents: Tetrahydrofuran; < 10 °C; 40 H,Reflux; Reflux -> 0 °C1.3 Reagents: Sodium Hydroxide Solvents: Water; 0 °C; < 10 °C
  标题:Preparation Of 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane
  参考文献:China]
  
  1037559-68-4 = 943516-54-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 6 H,Rt
  标题:Preparation Method Of Intermediate Drug Nirmatrelvir For Treating Novel Coronavirus
  参考文献:China]
  
  2781930-30-9 = 943516-54-9
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol; 2.5 H,20 Mpa,290 °C
  标题:Preparation Of 6,6-Dimethyl-3-Azabicyclo-[3.1.0]-Hexane And Its Lactone Intermediates
  参考文献:China]
  
  955363-90-3 = 943516-54-9
  反应条件:1.1 Reagents: Sodium Borohydride Catalysts: Chlorotrimethylsilane Solvents: Tetrahydrofuran; 50 - 60 °C; 2 H,50 - 60 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 1 H,Ph 2,50 - 60 °C
  标题:Method For Preparing 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane With Lactone
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Sulfuric Acid,Sodium Borohydride Solvents: 1,2-Dimethoxyethane; 0 °C; 0 °C -> 25 °C; 3 H,25 °C; 5 H,25 °C -> 70 °C
  标题:Green Preparation Of 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane
  参考文献:China]
  
  2760575-59-3 = 943516-54-9
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Solvents: Toluene; 10 H,Reflux
  标题:Preparation Of 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; 40 °C; 5 - 8 H,40 °C -> 70 °C
  标题:Preparation Of Intermediate Racemic Mixture
  参考文献:China]
  
  1037559-68-4 = 943516-54-9
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; Rt -> 50 °C; 4 H,2.0 Mpa,40 - 50 °C
  标题:Method For Synthesizing 6,6-Dimethyl-3-Oxabicyclo[3.1.0]Hexane-2-One As Paxlovid Intermediate
  参考文献:China]
  
  = 943516-54-9
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Tetrahydrofuran,Water; 2 H,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Ph 11 - 12,Rt
  标题:Nitrogen Heterocyclic Borane Complex,Preparation Method And Application As Reducing Agent
  参考文献:China]
  
  955363-90-3 = 943516-54-9
  反应条件:1.1 Reagents: (T-4)-Trifluoro(Tetrahydrofuran)Boron,Sodium Borohydride Solvents: Tetrahydrofuran; 0 °C; 0 °C -> 65 °C; 4 H,65 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; 0 - 10 °C; 3 H,Reflux
  标题:Green Preparation Of Azabicyclic Pharmaceutical Intermediate Of Paxlovid And Its Intermediate Thereof
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Boron Trichloride,Sodium Borohydride Solvents: 2-Methyltetrahydrofuran; -5 °C -> 65 °C; 65 °C; 24 H,65 °C; 65 °C -> 10 °C1.2 Reagents: Hydrochloric Acid Solvents: Water1.3 Reagents: Sodium Hydroxide Solvents: Water; Ph 14
  标题:Preparation Of Secondary Amine By Reduction Of Cyclic Imide
  参考文献:China]
  
  71565-25-8 + 82442-72-6 = 943516-54-9
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol; 1 H,0 °C1.2 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; 2 H,0 °C1.3 Reagents: Ethyl Acetate
  标题:New Method For Preparing Azabicyclic Pharmaceutical Intermediate
  参考文献:China]
  
  955363-90-3 = 943516-54-9
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Tetrahydrofuran; 0 - 10 °C; 12 H,Reflux1.2 Reagents: Water
  标题:Method For Preparing Azabicyclo Drug Intermediate (6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane) And Salt
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Rt -> 40 °C; 0.5 - 1 H,40 °C -> 70 °C; 3 H,Reflux1.2 Reagents: Sodium Hydroxide,Monopotassium Monosodium Tartrate Tetrahydrate Solvents: Tert-Butyl Methyl Ether,Water; 1 H,15 - 25 °C; 10 - 20 Min
  标题:Dehydrohalogenation Process For Preparation Of Intermediates Useful In Providing 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane Compounds
  参考文献:World Intellectual Property Organization]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Rt -> 40 °C; 0.5 - 1 H,40 °C -> 70 °C; 3 H,Reflux1.2 Reagents: Potassium Sodium Tartrate,Sodium Hydroxide Solvents: Tert-Butyl Methyl Ether,Water; 1 H,15 - 25 °C
  标题:Process For The Preparation Of 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane Compounds And Enantiomeric Salts Thereof
  参考文献:World Intellectual Property Organization]
  
  955363-90-3 = 943516-54-9
  反应条件:1.1 Reagents: Sodium Borohydride Catalysts: Iodine Solvents: Tetrahydrofuran; 0 °C; 5 H,0 °C -> 70 °C
  标题:Preparation Of 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane As Intermediate Of Anti-Covid-19 Drugs
  参考文献:China]
  
  2878567-58-7 = 943516-54-9
  反应条件:1.1 Reagents: Ammonium Hydroxide Solvents: Methanol; 10 H,10 - 20 Mpa,Rt -> 130 °C; 130 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 4 - 51.3 Reagents: Sodium Hydroxide Solvents: Water; Ph 13
  标题:Method For Preparing 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane With Isoprenol
  参考文献:China]
  
  194421-56-2 = 943516-54-9
  反应条件:1.1 Reagents: Iodine,Sodium Borohydride Solvents: Tetrahydrofuran; 0 °C; 5 H,0 °C -> 60 °C; 60 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Method For Synthesizing 6,6-Dimethyl-3-Azabicyclo[3.1.0]Hexane By Alkaline Hydrolysis
  参考文献:China

海关参考信息

• 2921199090-其他无环单胺
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• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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