CAS: 869494-16-6; Tert-Butyl 3,6-Diazabicyclo[3.1.1]Heptane-6-Carboxylate

• 英文名称Tert-Butyl 3,6-Diazabicyclo[3.1.1]Heptane-6-Carboxylate
• 中文名称6-N-Boc-3,6-二氮杂双环[3.1.1]庚烷
• IUPAC名称tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• 其它别名3,6-二氮杂双环[3.1.1]庚烷-6-羧酸叔丁酯; Tert-Butyl (1S,5R)-3,6-Diazabicyclo[3.1.1]Heptane-6-Carboxylate
• CAS编号869494-16-6
• MFCD编号:MFCD14581412
• EINECS号:860-303-6
• 分子式:C10H18N2O2
• 分子量:198.26
• 产品CID: 1873318
• 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: OUFBVDKNEWUFHP-UHFFFAOYSA-N
• InChI=1/C10H18N2O2/c1-10(2,3)14-9(13)12-7-4-8(12)6-11-5-7/h7-8,11H,4-6H2,1-3H3…
• 计算化学: 氢键受体数3.0氢键供体数1可旋转键数0

相似化合物

物理性质

• 沸点276°C at 760 mmHg
• 闪点120.9±20.4 °C
• 密度1.1±0.1 g/cm3
• pKa:9.53±0.20(预测)
• PSA:41.57
• LogP:0.9676
• 折射率1.501
• 蒸汽压0.0±0.6 mmHg at 25°C
• 外观形态白色至类白色固体
• 储存条件2-8°C(避光保存)
• 产品应用该化合物是医药化学中的一个重要元素. 这个化合物类似于氯氟烃, 类似于氯硝酸, 成为合成各种药物的宝贵起始材料.

MSDS等安全信息

• GHS象形图
• GHS符号GHS02;
  注释: Flame
• 危险类别易燃固体 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  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Warning(警告)
• 危险描述H228 |易燃固体.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  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.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

欧盟法规

上下游产品

合成工艺路线路线简述

• 869494-15-5 = 869494-16-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  1414540-38-7 + 5455-59-4 = 869494-16-6
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux2.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  24424-99-5 + 869494-14-4 = 869494-16-6
  反应条件:1.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  1414540-31-0 = 869494-16-6
  反应条件:1.1 Reagents: Calcium Chloride,Sodium Borohydride Solvents: Methanol; 0 °C -> 10 °C; 5 H,10 °C2.1 Solvents: Pyridine; 0 °C -> Rt; 24 H,Rt3.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux4.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  869494-12-2 = 869494-16-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C2.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C2.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water3.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt4.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  870-78-0 = 869494-16-6
  反应条件:1.1 Solvents: Dimethylformamide; 10 H,80 °C2.1 Reagents: Sodium Hydride Solvents: Dimethylformamide,Toluene; 24 H,80 °C3.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Ethanol; 24 H,60 Psi,Rt4.1 Reagents: Calcium Chloride,Sodium Borohydride Solvents: Methanol; 0 °C -> 10 °C; 5 H,10 °C5.1 Solvents: Pyridine; 0 °C -> Rt; 24 H,Rt6.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux7.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  869494-10-0 = 869494-16-6
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 2.5 H,0 °C1.2 Reagents: Water; Rt2.1 Reagents: Potassium Carbonate,Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Toluene; 4 H,Reflux3.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C4.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C4.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water5.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt6.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  121049-90-9 = 869494-16-6
  反应条件:1.1 Solvents: Toluene; 60 H,Reflux2.1 Reagents: Sodium Borohydride Solvents: Methanol; 0 °C; Overnight,0 °C -> Rt3.1 Reagents: Triethylamine Solvents: Dichloromethane; 2.5 H,0 °C3.2 Reagents: Water; Rt4.1 Reagents: Potassium Carbonate,Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Toluene; 4 H,Reflux5.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C6.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C6.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water7.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt8.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  1414540-41-2 = 869494-16-6
  反应条件:1.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  24424-99-5 + 869494-14-4 = 869494-16-6
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol
  标题:Identification And Pharmacological Characterization Of 3,6-Diazabicyclo[3.1.1]Heptane-3-Carboxamides As Novel Ligands For The α4β2 And α6/α3β2β3 Nicotinic Acetylcholine Receptors (Nachrs)
  作者:Strachan,Jon-Paul; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2014 卷标:86 页码:60-74]
  
  4124-41-8 + 1036262-52-8 = 869494-16-6
  反应条件:1.1 Solvents: Pyridine; 0 °C -> Rt; 24 H,Rt2.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux3.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  869494-13-3 = 869494-16-6
  反应条件:1.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C1.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water2.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt3.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  24424-99-5 + 174309-28-5 = 869494-16-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Ethanol; 24 H,60 Psi,Rt2.1 Reagents: Calcium Chloride,Sodium Borohydride Solvents: Methanol; 0 °C -> 10 °C; 5 H,10 °C3.1 Solvents: Pyridine; 0 °C -> Rt; 24 H,Rt4.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux5.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  869494-11-1 = 869494-16-6
  反应条件:1.1 Reagents: Potassium Carbonate,Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Toluene; 4 H,Reflux2.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C3.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C3.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water4.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt5.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691]
  
  174309-29-6 = 869494-16-6
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Dimethylformamide,Toluene; 24 H,80 °C2.1 Reagents: Hydrogen Catalysts: Palladium Dihydroxide Solvents: Ethanol; 24 H,60 Psi,Rt3.1 Reagents: Calcium Chloride,Sodium Borohydride Solvents: Methanol; 0 °C -> 10 °C; 5 H,10 °C4.1 Solvents: Pyridine; 0 °C -> Rt; 24 H,Rt5.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 6 H,Reflux6.1 Reagents: 1-Dodecanethiol,Lithium Hydroxide Solvents: Dimethylformamide; 2 H,Rt
  标题:Concise Synthesis Of N3- And N6-Monoprotected 3,6-Diazabicyclo[3.1.1]Heptanes; Useful Intermediates For The Preparation Of Novel Bridged Bicyclic Piperazines
  作者:Walker,Daniel P.; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(47) 页码:6332-6334]
  
  869494-09-7 = 869494-16-6
  反应条件:1.1 Reagents: Sodium Borohydride Solvents: Methanol; 0 °C; Overnight,0 °C -> Rt2.1 Reagents: Triethylamine Solvents: Dichloromethane; 2.5 H,0 °C2.2 Reagents: Water; Rt3.1 Reagents: Potassium Carbonate,Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Toluene; 4 H,Reflux4.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C5.1 Reagents: Lithium Aluminum Hydride Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt; Rt -> 0 °C5.2 Reagents: Sodium Hydroxide Solvents: Diethyl Ether,Water6.1 Solvents: Tetrahydrofuran; Overnight,0 °C -> Rt7.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 7 H,3 Atm,60 °C
  标题:Synthesis Of 3,6-Diazabicyclo[3.1.1]Heptanes As Novel Ligands For The Opioid Receptors
  作者:Loriga,Giovanni; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2006 卷标:14(3) 页码:676-691

海关参考信息

• 2905122000-异丙醇
  2905143000-叔丁醇
  2912110000-甲醛
  2915110000-甲酸
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