| 1492757-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1492757-69-3
• 化学式: BF₄*C₁₇H₁₈N₃
• 分子量: 351.155
• InChiKey: SGVNVZCKESCVGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  21.7
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 四丁基氯化铵 作用下， 以 氘代丙酮 为溶剂， 生成 C₁₇H₁₈N₃⁽¹⁺⁾*Cl^(1-)
  参考文献：
  名称：

  硫基团改善阴离子结合中基于三唑和三唑的相互作用单元的性能

  摘要：

  NMR比较研究了C 4处含有亚砜，砜和亚砜亚胺基团的1,2,3-三唑和三唑鎓阴离子识别单元，揭示了在丙酮中的结合能力提高到≈1kcal / mol- d 6与理论值相关H 5酸度增加。DFT计算可根据这些受体的实验数据深入了解结合模式。

  DOI：

  10.1021/acs.joc.7b00261
• 作为产物：
  描述：

  1,4-dibenzyl-1H-1,2,3-triazole 、 trimethoxonium tetrafluoroborate 以 二氯甲烷 为溶剂， 反应 72.0h， 以82%的产率得到
  参考文献：
  名称：

  1,3,4-三取代的 1,2,3-三唑-5-亚基“点击”卡宾的金（I）和钯（II）配合物：电子和空间对催化活性影响的系统研究

  摘要：

  描述了六种电子和空间修饰的 1,3,4-三取代 1,2,3-三唑-5-亚基金 (I) 氯化物配合物的小家族的合成。此外，还生成了相应的反式-[PdBr 2 (iPr 2 -bimy)(1,3,4-三取代 1,2,3-triazol-5-ylidene)] 配合物并用于检查 1 的供体强度,3,4-三取代的 1,2,3-triazol-5-ylidene 配体。所有化合物的特征在于1 H 和13C NMR 和 IR 光谱、高分辨率电喷雾质谱 (HR-ESI-MS) 和元素分析。使用 X 射线晶体学确定了四种金 (I) 和四种钯 (II) 配合物的分子结构。最后，证明这些 1,2,3-三唑-5-亚基金 (I) 氯化物络合物 (Au(trz)Cl) 能够以高产率和区域选择性催化 1,6-烯炔的环异构化，以及烯丙醇的分子间直接醚化。利用 Au(trz)Cl 预催化剂允许烯丙醇的醚化在更温和的条件下进行，比选定的市售金

  DOI：

  10.1021/om400773n

文献信息

• Copper(I) Complexes of Mesoionic Carbene: Structural Characterization and Catalytic Hydrosilylation Reactions
  作者：Stephan Hohloch、Fenja Duecker、Margarethe van der Meer、Biprajit Sarkar

  DOI：10.3390/molecules20047379

  日期：——

  Two series of different Cu(I)-complexes of “click” derived mesoionic carbenes are reported. Halide complexes of the type (MIC)CuI (with MIC = 1,4-(2,6-diisopropyl)-phenyl-3-methyl-1,2,3-triazol-5-ylidene (for 1b), 1-benzyl-3-methyl-4-phenyl-1,2,3-triazol-5-ylidene (for 1c)) and cationic complexes of the general formula [Cu(MIC)2]X (with MIC =1,4-dimesityl-3-methyl-1,2,3-triazol-5-ylidene, X = CuI2− (for 2á), 1,4-dimesityl-3-methyl-1,2,3-triazol-5-ylidene, X = BF4− (for 2a), 1,4-(2,6-diisopropyl)phenyl-3-methyl-1,2,3-triazol-5-ylidene, X = BF4− (for 2b), 1-benzyl-3-methyl-4-phenyl-1,2,3-triazol-5-ylidene, X = BF4− (for 2c)) have been prepared from CuI or [Cu(CH3CN)4](BF4) and the corresponding ligands, respectively. All complexes were characterized by elemental analysis and standard spectroscopic methods. Complexes 2á and 1b were studied by single-crystal X-ray diffraction analysis. Structural analysis revealed 2á to adopt a cationic form as [Cu(MIC)2](CuI2) and comparison of the NMR spectra of 2á and 2a confirmed this conformation in solution. In contrast, after crystallization complex 1b was found to adopt the desired neutral form. All complexes were tested for the reduction of cyclohexanone under hydrosilylation condition at elevated temperatures. These complexes were found to be efficient catalysts for this reaction. 2c was also found to catalyze this reaction at room temperature. Mechanistic studies have been carried out as well.

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