| 217324-53-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• CAS: 217324-53-3
• 化学式: C₃H₄N₂*C₅H₁₀O₂
• 分子量: 170.211
• InChiKey: LZPACYRRBBYSMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.53
• 重原子数：
  12.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  65.98
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  以 正庚烷 为溶剂， 生成 三甲基乙酸酐二乙基硼酸
  参考文献：
  名称：

  Pyrazole complexes of acyloxydialkylboranes

  摘要：

  The reaction of Me3CCOOBEt2 with pyrazole led to the formation of the stable addition complex 1, which was found to be monomeric in solution. The reaction of 9-H-9-borabicyclo[3.3.1]nonane (9-H-9-BBN)(2) with pyrazole and pivalic acid yielded a similar complex Me2CCOO(9-BBN)-pzH 2. Crystallographic analysis of 2 revealed a dimeric structure due to the strong hydrogen bonding between azole hydrogen and carbonyl oxygen. The one boron-carbon bond of compound 1 cleaves readily with triethylborane at 20 degrees C with the evolution of ethane, giving a species Me2CCOO(BEt2)(2)pz 3 with a seven-membered heterocyclic ring as the main structural feature. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00824-9