2-carboethoxymethyl-5-phenyltetrazole-3-oxide | 1221230-59-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-carboethoxymethyl-5-phenyltetrazole-3-oxide
• 英文别名: Ethyl 2-(3-oxido-5-phenyltetrazol-3-ium-2-yl)acetate
• CAS: 1221230-59-6
• 化学式: C₁₁H₁₂N₄O₃
• 分子量: 248.241
• InChiKey: AIFRHRHBVCRHGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  82.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-(5-苯基-2H-1,2,3,4-四唑-2-基)-乙酸乙酯 在 hypofluorous acid acetonitrile complex 作用下， 以 二氯甲烷 为溶剂， 生成 2-carboethoxymethyl-5-phenyltetrazole-3-oxide
  参考文献：
  名称：

  The Tetrazole 3-N-Oxide Synthesis

  摘要：

  An efficient procedure for transferring an oxygen atom to the 1- or 2-substituted 5-alkyl or aryl tetrazole ring, resulting, for the first time, in the corresponding N-oxides, was developed using HOF center dot CH(3)CN. This novel route features mild conditions and high yields. X-ray structure analysis and (15)N NMR experiments indicate that the preferred position for the incorporation of the oxygen is on the N-3 atom.

  DOI：

  10.1021/jo100278z

文献信息

• The Tetrazole 3-<i>N</i>-Oxide Synthesis
  作者：Tal Harel、Shlomo Rozen

  DOI：10.1021/jo100278z

  日期：2010.5.7

  An efficient procedure for transferring an oxygen atom to the 1- or 2-substituted 5-alkyl or aryl tetrazole ring, resulting, for the first time, in the corresponding N-oxides, was developed using HOF center dot CH(3)CN. This novel route features mild conditions and high yields. X-ray structure analysis and (15)N NMR experiments indicate that the preferred position for the incorporation of the oxygen is on the N-3 atom.