CAS: 91419-52-2; Tert-Butyl 4-Cyanopiperidine-1-Carboxylate

• 英文名称Tert-Butyl 4-Cyanopiperidine-1-Carboxylate
• 中文名称N-Boc-4-氰基哌啶
• IUPAC名称tert-butyl 4-cyanopiperidine-1-carboxylate
• 其它别名1-叔丁氧羰基-4-氰基哌啶
• CAS编号91419-52-2
• MFCD编号:MFCD01861223
• EINECS号:624-826-1
• FDA UNII编号:ZX6CEW6MVB
• 分子式:C11H18N2O2
• 分子量:210.27
• 产品CID: 1949898
• 产品分类有机原料→分子砌块→脂肪杂环类化合物→哌啶类化合物

• 相似结构搜索
• InChIKey: UQADQTBQNVARAP-UHFFFAOYSA-N
• InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-7H2,1-3H3…
• 计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数0.0

相似化合物

物理性质

• 熔点60-62°C
• 沸点325.3±35.0 °C at 760 mmHg
• 闪点150.5±25.9 °C
• 密度1.1±0.1 g/cm3
• pKa:-3.08±0.40(预测)
• PSA:53.33
• LogP:2.15708
• 折射率1.488
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性Chloroform
• 敏感性按规定使用和贮存的不会分解，避氧化剂
• 外观形态白色至类白色结晶粉末
• 储存条件2-8°C
• 产品应用该化合物用于合成的再活性剂: 氨甲基甲基氟氟乙基丙基丁丙基丙烯丙基苯丙胺血酶B抑制剂GLYT1抑制剂 GLYT1-通过硝酸LASE-催化催化的对应选择性合成合成合成反应剂替换在CB2受体抑制剂中替换的PIPERIDDINECARBOXYMERICS

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS09;
  注释: Exclamation mark & Environment
• 危险类别急性毒性 类别4(经口)
  严重眼刺激 类别2
  水生急性毒性 类别1
  水生慢性毒性 类别1
  急性毒性 类别3(吸入)
  急性毒性 类别3(经皮)
  急性毒性 类别3(经口)
  皮肤腐蚀/刺激 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H319 |造成严重眼刺激.
  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.
  H331 |吸入会中毒.
  H311 |皮肤接触会中毒.
  H301 |吞咽会中毒.
  H315 |造成皮肤刺激.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级9
• UN编号3077.0
• 危险品标志Xn,N
• 风险等级Harmful
• 包装等级Ⅲ
• 安全声明36-36/37/39-61-26
• 危险类别码20/21/22-50-36-22
• 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 1-Boc-4-Cyanopiperidine 主要起始原料 1-Tert-Butoxycarbonyl-4-Piperidinecarboxaldehyde
• 190446-85-6 = 91419-52-2
  反应条件:1.1 Catalysts: (Sp-4-2)-(1,2-Ethanediamine-Kn1,Kn2)Bis(Nitrato-Ko)Palladium Solvents: Acetonitrile-D3; 16 H,60 °C
  标题:Conversion Of Aldoximes Into Nitriles And Amides Under Mild Conditions
  作者:Tambara,Koujiro; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2013 卷标:11(15) 页码:2466-2472]
  
  543-27-1 + 4395-98-6 = 91419-52-2
  反应条件:1.1 Solvents: 1,4-Dioxane; 0 °C; Overnight,Rt
  标题:Discovery Of Potent,Selective,And Orally Bioavailable Small-Molecule Modulators Of The Mediator Complex-Associated Kinases Cdk8 And Cdk19
  作者:Mallinger,Aurelie; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2016 卷标:59(3) 页码:1078-1101]
  
  = 91419-52-2
  反应条件:1.1 Reagents: Tetrabutylammonium Iodide,4-(Dimethylamino)Pyridine Catalysts: Zinc,Nickel Chloride Hexahydrate,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine] Solvents: Acetonitrile; 10 H,100 °C
  标题:Nickel-Catalyzed Cyanation Of Unactivated Alkyl Sulfonates With Zn(Cn)2
  作者:Xia,Aiyou; Et Al
  参考文献:Organic Letters 日期:2020 卷标:22(20) 页码:7842-7847]
  
  4395-98-6 = 91419-52-2
  反应条件:1.1 Reagents: Sodium Carbonate,Oxygen Catalysts: Cuprous Iodide,Gold Trichloride; 0.1 Mpa,Rt; 24 H,0.4 Mpa,Rt
  标题:Sustainable Route Toward N-Boc Amines: Aucl3/cui-Catalyzed N-Tert-Butyloxycarbonylation Of Amines At Room Temperature
  作者:Cao,Yanwei; Et Al
  参考文献:Chemsuschem 日期:2022 卷标:15(4)]
  
  1430219-71-8 + 19158-51-1 = 91419-52-2
  反应条件:1.1 Catalysts: Acridinium,10-Methyl-9-(2,4,6-Trimethylphenyl)-,Perchlorate (1:1) Solvents: Dimethylformamide; 18 H,30 - 35 °C
  标题:Visible-Light-Mediated Alkenylation,Allylation,And Cyanation Of Potassium Alkyltrifluoroborates With Organic Photoredox Catalysts
  作者:Heitz,Drew R.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2016 卷标:81(16) 页码:7308-7313]
  
  1430219-71-8 + 19158-51-1 = 91419-52-2
  反应条件:1.1 Reagents: Trifluoroacetic Acid,1-(Acetyloxy)-1,2-Benziodoxol-3(1H)-One Catalysts: Tris(2,2′-Bipyridine)Ruthenium(2+) Bis(Hexafluorophosphate) Solvents: Dichloromethane,Water; 24 H,Rt
  标题:Deboronative Cyanation Of Potassium Alkyltrifluoroborates Via Photoredox Catalysis
  作者:Dai,Jian-Jun; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2016 卷标:52(41) 页码:6793-6796]
  
  84358-13-4 = 91419-52-2
  反应条件:1.1 Reagents: Ammonium Bicarbonate,Di-Tert-Butyl Dicarbonate Catalysts: Pyridine Solvents: 1,4-Dioxane; 23 H,20 °C1.2 Reagents: Water1.3 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C1.4 Reagents: Trifluoroacetic Anhydride; 0 °C; 3 Min,0 °C; 0 °C -> 23 °C; 5 H,23 °C1.5 Reagents: Water
  标题:Palladium-Catalyzed α,β-Dehydrogenation Of Esters And Nitriles
  作者:Chen,Yifeng; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2015 卷标:137(18) 页码:5875-5878]
  
  84358-13-4 + 19158-51-1 = 91419-52-2
  反应条件:1.1 Catalysts: Riboflavin,2′,3′,4′,5′-Tetraacetate Solvents: Acetonitrile; 10 Min,Rt; 12 H,Rt1.2 Reagents: Triethylamine,Sodium Hydroxide Solvents: Water; 15 Min,Rt1.3 Solvents: Ethyl Acetate; 15 Min,Rt
  标题:Decarboxylative Cyanation Of Aliphatic Carboxylic Acids Via Visible-Light Flavin Photocatalysis
  作者:Ramirez,Nieves P.; Et Al
  参考文献:Organic Letters 日期:2019 卷标:21(5) 页码:1368-1373]
  
  24424-99-5 + 4395-98-6 = 91419-52-2
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 15 Min,0 °C; 12 H,25 °C
  标题:Synthesis Of 1,4- And 1,4,4-Substituted Piperidines For The Inhibition Of Neuronal T-Type Ca2+ Channels And Mitigation Of Neuropathic Pain In Mice
  作者:Gunaratna,Medha J.; Et Al
  参考文献:Arkivoc (Gainesville 日期:2019 卷标:(3) 页码:1-18]
  
  190446-85-6 = 91419-52-2
  反应条件:1.1 Reagents: Triethylamine,Ethanaminium,N-(Difluoro-λ4-Sulfanylidene)-N-Ethyl-,Tetrafluoroborate(1-) (1:1... Solvents: Ethyl Acetate; 2 Min,Rt; 1 H,Rt1.2 Reagents: Sodium Carbonate Solvents: Water; Rt
  标题:Synthesis Of Nitriles From Aldoximes And Primary Amides Using Xtalfluor-E
  作者:Keita,Massaba; Et Al
  参考文献:Synthesis 日期:2015 卷标:47(23) 页码:3758-3766]
  
  91419-48-6 = 91419-52-2
  反应条件:1.1 Reagents: Triethylamine,Ethanaminium,N-(Difluoro-λ4-Sulfanylidene)-N-Ethyl-,Tetrafluoroborate(1-) (1:1... Solvents: Ethyl Acetate; 2 Min,Rt; 1 H,Rt1.2 Reagents: Sodium Carbonate Solvents: Water; Rt
  标题:Synthesis Of Nitriles From Aldoximes And Primary Amides Using Xtalfluor-E
  作者:Keita,Massaba; Et Al
  参考文献:Synthesis 日期:2015 卷标:47(23) 页码:3758-3766]
  
  91419-48-6 = 91419-52-2
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Dichloromethane; 0 °C; 2 H,0 °C1.2 Reagents: Potassium Carbonate Solvents: Water; 0 °C
  标题:Synthesis Of 7-(4-Piperidyl)[1,6]Naphthyridin-5-One And 3-(4-Piperidyl)Isoquinolin-1-One
  作者:Kovalskiy,D. A.; Et Al
  参考文献:Chemistry Of Heterocyclic Compounds (New York 日期:2009 卷标:45(12) 页码:1503-1507]
  
  301673-14-3 + 7677-24-9 = 91419-52-2
  反应条件:1.1 Reagents: Potassium Carbonate,Diphenyliodonium Hexafluorophosphate Catalysts: Cuprous Iodide,2,4,5,6-Tetra(9H-Carbazol-9-Yl)Isophthalonitrile Solvents: Dimethyl Sulfoxide; 2 Min; 2 H,Rt
  标题:The Merger Of Aryl Radical-Mediated Halogen-Atom Transfer (Xat) And Copper Catalysis For The Modular Cross-Coupling-Type Functionalization Of Alkyl Iodides
  作者:Caiger,Lewis; Et Al
  参考文献:Acs Catalysis 日期:2023 卷标:13(7) 页码:4985-4991]
  
  137076-22-3 = 91419-52-2
  反应条件:1.1 Reagents: Hydroxyamine Hydrochloride Catalysts: Dimethyl Sulfoxide Solvents: Dimethyl Sulfoxide; 1 - 2 H,70 °C
  标题:A Practical And Cost-Efficient,One-Pot Conversion Of Aldehydes Into Nitriles Mediated By "Activated Dmso"
  作者:Augustine,John Kallikat; Et Al
  参考文献:Synlett 日期:2011 卷标:(15) 页码:2223-2227]
  
  137076-22-3 = 91419-52-2
  反应条件:1.1 Reagents: Potassium Tert-Butoxide,4-Aza-1-Azoniabicyclo[2.2.2]Octane,1-Amino-,Iodide,Hydriodide (1:1:1) Solvents: Tetrahydrofuran; 5 Min,Rt1.2 5 Min,Rt1.3 Reagents: Sodium Bicarbonate Solvents: Water
  标题:Momentary Click Nitrile Synthesis Enabled By An Aminoazanium Reagent
  作者:Xu,Liangxuan; Et Al
  参考文献:Organic Chemistry Frontiers 日期:2022 卷标:9(13) 页码:3420-3427]
  
  10549-76-5 + 154874-94-9 + 57-12-5 = 91419-52-2
  反应条件:1.1 Catalysts: Cuprous Iodide Solvents: Acetonitrile; 24 H,Rt
  标题:Photoinduced,Copper-Catalyzed Carbon-Carbon Bond Formation With Alkyl Electrophiles: Cyanation Of Unactivated Secondary Alkyl Chlorides At Room Temperature
  作者:Ratani,Tanvi S.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2015 卷标:137(43) 页码:13902-13907]
  
  180695-79-8 + 10549-76-5 + 57-12-5 = 91419-52-2
  反应条件:1.1 Catalysts: Cuprous Iodide Solvents: Acetonitrile; 24 H,Rt
  标题:Photoinduced,Copper-Catalyzed Carbon-Carbon Bond Formation With Alkyl Electrophiles: Cyanation Of Unactivated Secondary Alkyl Chlorides At Room Temperature
  作者:Ratani,Tanvi S.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2015 卷标:137(43) 页码:13902-13907]
  
  24424-99-5 + 39546-32-2 = 91419-52-2
  反应条件:1.1 Reagents: Pyridine Solvents: Dichloromethane1.2 Reagents: Trifluoroacetic Anhydride
  标题:Studies On New Platelet Aggregation Inhibitors 1. Synthesis Of 7-Nitro-3,4-Dihydroquinolin-2(1H)-One Derivatives
  作者:Iyobe,Akira; Et Al
  参考文献:Chemical & Pharmaceutical Bulletin 日期:2001 卷标:49(7) 页码:822-829]
  
  14874-70-5 = 91419-52-2
  反应条件:1.1 Reagents: Diethylzinc,Zinc Bromide Catalysts: Nickel Dichloride,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine] Solvents: Dimethyl Sulfoxide,Hexane; 30 Min,Rt1.2 16 H,80 °C
  标题:Nickel-Catalyzed Deaminative Cyanation: Nitriles And One-Carbon Homologation From Alkyl Amines
  作者:Xu,Jianyu; Et Al
  参考文献:Organic Letters 日期:2021 卷标:23(16) 页码:6242-6245

海关参考信息

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

专利信息

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