1-(methyl-13C)-2H-3,1-benzoxazine-2,4(1H)-dione | 120761-73-1

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-(methyl-13C)-2H-3,1-benzoxazine-2,4(1H)-dione
• CAS: 120761-73-1
• 化学式: C₉H₇NO₃
• 分子量: 178.148
• InChiKey: KJMRWDHBVCNLTQ-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.49
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  52.21
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(methyl-13C)-2H-3,1-benzoxazine-2,4(1H)-dione 在 ammonium hydroxide 作用下， 以 乙醇 、 二乙二醇二甲醚 为溶剂， 反应 1.0h， 生成 1-(methyl-13C)-2,4-(1H,3H)-quinazolinedione
  参考文献：
  名称：

  A mass spectral rearrangement of 2-(alkylamino)benzoic acid derivatives and related heterocyclic systems

  摘要：

  AbstractThe behavior of a series of 2‐(alkylamino)benzoic acid derivatives and related heterocylic systems has been investigated using electron impact mass spectrometry and fragmentation pathways have been formulated. Deuterium‐labeled and 13C‐labeled compounds were used in this study. An interesting rearrangement of the alkylamino compounds, in which the alkyl substituent is incorporated into a fulvene ion, was observed. This rearrangement had previously been observed for 1‐alkylisatins and l‐alkyl‐3‐arylimino‐2‐indolinones.

  DOI：

  10.1002/oms.1210231204
• 作为产物：
  描述：

  靛红酸酐 、 碘甲烷-13C 在 sodium hydride 作用下， 生成 1-(methyl-13C)-2H-3,1-benzoxazine-2,4(1H)-dione
  参考文献：
  名称：

  A mass spectral rearrangement of 2-(alkylamino)benzoic acid derivatives and related heterocyclic systems

  摘要：

  AbstractThe behavior of a series of 2‐(alkylamino)benzoic acid derivatives and related heterocylic systems has been investigated using electron impact mass spectrometry and fragmentation pathways have been formulated. Deuterium‐labeled and 13C‐labeled compounds were used in this study. An interesting rearrangement of the alkylamino compounds, in which the alkyl substituent is incorporated into a fulvene ion, was observed. This rearrangement had previously been observed for 1‐alkylisatins and l‐alkyl‐3‐arylimino‐2‐indolinones.

  DOI：

  10.1002/oms.1210231204