7-trifluoromethyl-2,3-dimethylquinoxaline-1,4-di-N-oxide | 577-29-7

• 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: 7-trifluoromethyl-2,3-dimethylquinoxaline-1,4-di-N-oxide
• 英文别名: 2,3-dimethyl-6-trifluoromethyl-quinoxaline-1,4-dioxide；2,3-Dimethyl-6-trifluormethyl-chinoxalin-1,4-dioxid
• CAS: 577-29-7
• 化学式: C₁₁H₉F₃N₂O₂
• 分子量: 258.2
• InChiKey: BQRMNMGPTBXOTH-UHFFFAOYSA-N

物化性质

• 沸点：
  405.9±55.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.74
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  53.88
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  7-trifluoromethyl-2,3-dimethylquinoxaline-1,4-di-N-oxide 在 selenium(IV) oxide 、 sodium metabisulfite 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 生成 7-trifluoromethyl-3-methyl-1,4-dioxy-quinoxaline-2-ylmethylene hydrazide isonicotinic acid
  参考文献：
  名称：

  New 1,4-di-N-oxide-quinoxaline-2-ylmethylene isonicotinic acid hydrazide derivatives as anti-Mycobacterium tuberculosis agents

  摘要：

  The increase in the prevalence of drug-resistant tuberculosis cases demonstrates the need of discovering new and promising compounds with antimycobacterial activity. As a continuation of our research and with the aim of identifying new antitubercular drugs candidates, a new series of quinoxaline 1,4-di-N-oxide derivatives containing isoniazid was synthesized and evaluated for in vitro anti-tuberculosis activity against Mycobacterium tuberculosis H37Rv strain. Moreover, various drug-like properties of new compounds were predicted. Taking into account the biological results and the promising drug-likeness profile of these compounds, make them valid leads for further experimental research. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.072
• 作为产物：
  描述：

  2,3-dimethyl-6-(trifluoromethyl)quinoxaline 在 过氧乙酸 作用下， 生成 7-trifluoromethyl-2,3-dimethylquinoxaline-1,4-di-N-oxide
  参考文献：
  名称：

  Landquist; Stacey, Journal of the Chemical Society, 1953, p. 2822,2827

  摘要：

  DOI：