CAS: 863453-61-6; (R)-Tert-Butyl 5-Methyl-1,2,3-Oxathiazolidine-3-Carboxylate 2,2-Dioxide

• 英文名称(R)-Tert-Butyl 5-Methyl-1,2,3-Oxathiazolidine-3-Carboxylate 2,2-Dioxide
• 中文名称(R)-5-甲基-1,2,3-噁噻唑烷-3-羧酸叔丁酯2,2-二氧化物
• IUPAC名称tert-butyl (R)-5-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
• 其它别名瑞波替尼中间体; 2-Methyl-2-Propanyl (5R)-5-Methyl-1,2,3-Oxathiazolidine-3-Carboxylate 2,2-Dioxide
• CAS编号863453-61-6
• MFCD编号:MFCD27999446
• EINECS号:855-225-4
• 分子式:C8H15NO5S
• 分子量:237.27
• 产品CID: 1864664
• 产品分类有机原料→分子砌块→脂肪杂环类化合物→其它脂肪杂环类化合物

• 相似结构搜索
• InChIKey: ZGFOJWQAHCHOLG-ZCFIWIBFSA-N
• InChI=1S/C8H15NO5S/c1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4/h6H,5H2,1-4H3/t6-/m1/s1…
• 计算化学: 氢键受体数5.0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117-118 °C
• 沸点293.5±23.0 °C(预测)
• 密度1.285±0.06 g/cm3(预测)
• pKa:-13.55±0.40(预测)
• PSA:72.91
• LogP:0.887
• 外观形态白色固体
• 储存条件2-8°C

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 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-P280-P302+P352

欧盟法规

合成工艺路线路线简述

• 1933711-46-6 = 863453-61-6
  反应条件:1.1 Reagents: Sodium Periodate Catalysts: Ruthenium Trichloride Solvents: Acetonitrile,Water; 0 °C; 0 °C -> Rt; 1 H,Rt
  标题:Pyrazolo[1,5-A]Pyrimidine Derivatives Of The Second-Generation Trk Inhibitor: Design,Synthesis And Biological Evaluation
  作者:Fan,Yiqing; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2022 卷标:63]
  
  119768-44-4 = 863453-61-6
  反应条件:1.1 Reagents: Imidazole,Thionyl Chloride Solvents: Dichloromethane; 0 - 5 °C; 15 Min,0 - 5 °C; Rt; Rt -> -10 °C1.2 Solvents: Dichloromethane; 30 Min,-10 °C; 2 H,Rt1.3 Reagents: Sodium Periodate Catalysts: Ruthenium Dioxide Solvents: Dichloromethane; 2 H,0 °C; 2 H,Rt
  标题:Ring Opening Of Cyclic Sulfamidates With Bromophenyl Metal Reagents: Complementarity Of Sulfamidates And Aziridines
  作者:Hebeisen,Paul; Et Al
  参考文献:Tetrahedron Letters 日期:2011 卷标:52(41) 页码:5229-5233]
  
  2799-16-8 + 24424-99-5 = 863453-61-6
  反应条件:1.1 Solvents: Dichloromethane; 0 °C; 0 °C -> Rt; Overnight,Rt1.2 Reagents: Potassium Carbonate Solvents: Water; 2 H,Rt2.1 Reagents: Triethylamine,Imidazole,Thionyl Chloride Solvents: Dichloromethane; -60 °C; 3 H,-60 °C; Overnight,Rt2.2 Reagents: Water; Rt2.3 Reagents: Sodium Periodate Catalysts: Ruthenium Trichloride Solvents: Acetonitrile,Water; 4 H,0 °C
  标题:Construction Of A Shape-Diverse Fragment Set: Design,Synthesis And Screen Against Aurora-A Kinase
  作者:Zhang,Rong; Et Al
  参考文献:Chemistry - A European Journal 日期:2019 卷标:25(27) 页码:6831-6839]
  
  2799-16-8 + 24424-99-5 = 863453-61-6
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C; Overnight,Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 82.1 Reagents: Triethylamine,Imidazole,Thionyl Chloride Solvents: Dichloromethane; -60 °C; 3 H,-60 °C; -60 °C -> Rt; Overnight,Rt3.1 Reagents: Sodium Periodate Catalysts: Ruthenium Trichloride Solvents: Acetonitrile,Water; 0 °C; 0 °C -> Rt; 1 H,Rt
  标题:Pyrazolo[1,5-A]Pyrimidine Derivatives Of The Second-Generation Trk Inhibitor: Design,Synthesis And Biological Evaluation
  作者:Fan,Yiqing; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2022 卷标:63

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