(2S)-N1-(1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl)-N2-( 2,2,2-trifluoroethoxycarbonyl)propane-1,2-diamine | 951242-86-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (2S)-N1-(1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl)-N2-( 2,2,2-trifluoroethoxycarbonyl)propane-1,2-diamine
• 英文别名: 2,2,2-trifluoroethyl N-[(2S)-1-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
• CAS: 951242-86-7
• 化学式: C₁₂H₁₄F₆N₄O₃
• 分子量: 376.259
• InChiKey: KKTQEFWYWPQUAN-LURJTMIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  85.2
• 氢给体数：
  2
• 氢受体数：
  10

文献信息

• PROCESS FOR PRODUCTION OF ETHYLENEDIAMINE DERIVATIVES HAVING HALOGENATED CARBAMATE GROUP AND ACYL GROUP, AND INTERMEDIATES FOR PRODUCTION OF THE DERIVATIVES
  申请人：Umetani Hideki

  公开号：US20090281352A1

  公开（公告）日：2009-11-12

  Ethylenedamine derivatives having a halogenated carbamate group and an acyl group can be produced by performing the catalytic hydrogenation of an aminonitrile having a halogen-substituted carbamate group in the presence of an acid and then performing the acylation of the resulting product. The aminonitrile (i.e., a starting material) can be prepared in a high yield by performing the halogenated carbamatation of an amino acid amide in the presence of water and then reacting the resulting product with a deoxidizing agent such as a vilsmeier reagent.

  具有卤代氨基甲酸酯基团和酰基团的乙二胺衍生物可以通过在酸的存在下对具有卤代氨基甲酸酯基团的氨基腈进行催化氢化，然后对所得产物进行酰化来制备。氨基腈（即起始物质）可以通过在水的存在下进行氨基酸酰胺的卤代氨基甲酸酯化反应，然后与维尔斯迈尔试剂等脱氧剂反应，高产率地制备。
• PROCESS FOR PRODUCTION OF ETHYLENEDIAMINE DERIVATIVE HAVING HALOGENATED CARBAMATE GROUP AND ACYL GROUP, AND INTERMEDIATED FOR PRODUCTION OF THE DERIVATIVE
  申请人：Mitsui Chemicals, Inc.

  公开号：EP2008997A1

  公开（公告）日：2008-12-31

  Ethylenedamine derivatives having a halogenated carbamate group and an acyl group can be produced by performing the catalytic hydrogenation of an aminonitrile having a halogen-substituted carbamate group in the presence of- an acid and then performing the acylation of the resulting product. The aminonitrile (i.e., a starting material) can be prepared in a high yield by performing the halogenated carbamatation of an amino acid amide in the presence of water and then reacting the resulting product with a deoxidizing agent such as a vilsmeier reagent.

  具有卤代氨基甲酸酯基团和酰基的乙二胺衍生物可通过在酸存在下对具有卤代氨基甲酸酯基团的氨基腈进行催化氢化反应，然后对所得产物进行酰化反应制得。氨基腈（即起始原料）可以通过在有水的情况下对氨基酸酰胺进行卤代氨基甲酸化反应，然后使所得产物与脱氧剂（如维尔斯梅尔试剂）反应，从而以较高的产率制备。