2-methyl-3-ethoxycarbonylquinoxaline 4-N-oxide | 94098-93-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 2-methyl-3-ethoxycarbonylquinoxaline 4-N-oxide
• 英文别名: Ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
• CAS: 94098-93-8
• 化学式: C₁₂H₁₂N₂O₃
• 分子量: 232.239
• InChiKey: QQYRKXPPBDSADV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-甲基-2-喹喔啉羧酸乙酯 1,4-二氧化物 生成 2-methyl-3-ethoxycarbonylquinoxaline 4-N-oxide
  参考文献：
  名称：

  OH˙ loss and molecular rearrangements of quinoxalineN-oxides studied by interpretation of mass spectra and application of linear discriminant analysis

  摘要：

  AbstractQuinoxaline N‐oxides substituted at the ortho position to the NO group give characteristic [M – OH]+ fragments. With the di‐N‐oxides the peak intensities depend on the electron‐withdrawing strength of the 2‐ and 3‐substituents. Linear discriminant analysis was used to study the fragmentation of quinoxaline N‐oxides as determined by the number of NO groups. Results of peak selection and discriminant analysis (Fisher quotients and discriminant vector coefficients) were interpreted with regard to the mass spectrometric decomposition of quinoxaline and quinoxaline N‐oxide molecules. For the substituted quinoxaline TV‐oxides, fragmentations involving molecular rearrangements like those observed for unsubstituted quinoxaline N‐oxidles were also found. For these compounds, partial rearrangement to quinoxalinones is confirmed.

  DOI：

  10.1002/oms.1210220507

文献信息

• Stumm, Gerhard; Niclas, Hans-Joachim, Zeitschrift fur Chemie, 1989, vol. 29, # 6, p. 208 - 209
  作者：Stumm, Gerhard、Niclas, Hans-Joachim

  DOI：——

  日期：——
• QUINOXALINE DERIVATIVE AS ANTIDIABETIC AGENT
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：EP0670831A1

  公开（公告）日：1995-09-13
• [EN] QUINOXALINE DERIVATIVE AS ANTIDIABETIC AGENT<br/>[FR] DERIVES DE QUINOXALINE UTILISES COMME AGENTS ANTIDIABETIQUES
  申请人：OTSUKA PHARMACEUTICAL COMPANY, LIMITED

  公开号：WO1995009159A1

  公开（公告）日：1995-04-06

  (EN) Quinoxaline derivatives of formula (1), and salts thereof, which have excellent antidiabetic activity, and an antidiabetic agent comprising as an active ingredient the quinoxaline derivative or a pharmaceutically acceptable salt thereof.(FR) Sont décrits des dérivés de quinoxaline de formule (1) et leurs sels qui possèdent une excellente activité antidiabétique, ainsi qu'un agent antidiabétique renfermant comme principe actif ce dérivé de quinoxaline ou bien un sel pharmaceutiquement acceptable de celui-ci.
• OH˙ loss and molecular rearrangements of quinoxalineN-oxides studied by interpretation of mass spectra and application of linear discriminant analysis
  作者：M. Bartoszek、D. Salzwedel、G. Stumm、H.-J. Niclas

  DOI：10.1002/oms.1210220507

  日期：1987.5

  AbstractQuinoxaline N‐oxides substituted at the ortho position to the NO group give characteristic [M – OH]+ fragments. With the di‐N‐oxides the peak intensities depend on the electron‐withdrawing strength of the 2‐ and 3‐substituents. Linear discriminant analysis was used to study the fragmentation of quinoxaline N‐oxides as determined by the number of NO groups. Results of peak selection and discriminant analysis (Fisher quotients and discriminant vector coefficients) were interpreted with regard to the mass spectrometric decomposition of quinoxaline and quinoxaline N‐oxide molecules. For the substituted quinoxaline TV‐oxides, fragmentations involving molecular rearrangements like those observed for unsubstituted quinoxaline N‐oxidles were also found. For these compounds, partial rearrangement to quinoxalinones is confirmed.