7-trifluoromethyl-3-methylquinoxaline-2-carboxaldehyde-1,4-di-N-oxide | 62018-41-1

• 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-3-methylquinoxaline-2-carboxaldehyde-1,4-di-N-oxide
• 英文别名: 2-Formyl-3-methyl-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-4(1H)-olate；3-methyl-4-oxido-1-oxo-7-(trifluoromethyl)quinoxalin-1-ium-2-carbaldehyde
• CAS: 62018-41-1
• 化学式: C₁₁H₇F₃N₂O₃
• 分子量: 272.183
• InChiKey: YSPQAOMXSKAVMB-UHFFFAOYSA-N

物化性质

• 沸点：
  457.4±55.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  63.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  异烟肼 、 7-trifluoromethyl-3-methylquinoxaline-2-carboxaldehyde-1,4-di-N-oxide 在 sodium metabisulfite 作用下， 以 四氢呋喃 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：

  5-trifluoromethylbenzofuroxan 在 四氢吡咯 、 selenium(IV) oxide 、 三乙胺 作用下， 以 乙酸乙酯 为溶剂， 生成 7-trifluoromethyl-3-methylquinoxaline-2-carboxaldehyde-1,4-di-N-oxide
  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

文献信息

• New 1,4-di-N-oxide-quinoxaline-2-ylmethylene isonicotinic acid hydrazide derivatives as anti-Mycobacterium tuberculosis agents
  作者：Enrique Torres、Elsa Moreno、Saioa Ancizu、Carlos Barea、Silvia Galiano、Ignacio Aldana、Antonio Monge、Silvia Pérez-Silanes

  DOI：10.1016/j.bmcl.2011.04.072

  日期：2011.6

  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.