3-甲基-2(1H)-喹喔啉酮4-氧化物 | 90417-40-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 3-甲基-2(1H)-喹喔啉酮4-氧化物
• 中文别名: 3-氯-5-甲基-5-(吗啉-4-基甲基)-4-苯基-呋喃-2-酮
• 英文名称: 3-Hydroxy-2-methyl-chinoxalin-1-oxid
• 英文别名: 3-methyl-2-hydroxylquinoxaline 4-oxide；3-methyl-4-oxy-1H-quinoxalin-2-one；3-Methylquinoxalin-2(1H)-one 4-oxide；3-methyl-4-oxido-1H-quinoxalin-4-ium-2-one
• CAS: 90417-40-6
• 化学式: C₉H₈N₂O₂
• 分子量: 176.175
• InChiKey: RSZXMPZLUSEXBR-UHFFFAOYSA-N

物化性质

• 熔点：
  222 °C (decomp)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  57.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-methyl-1,4-dioxide-quinoxaline-2-carboxamide 以 乙醇 为溶剂， 反应 72.0h， 以90%的产率得到3-甲基-2(1H)-喹喔啉酮4-氧化物
  参考文献：
  名称：

  Photochemical reactions of biologically important quinoxaline N-oxides

  摘要：

  DOI：

  10.1007/bf00758806

文献信息

• Structural elucidation of degradation products of olaquindox under stressed conditions by accurate mass measurements using electrospray ionization hybrid ion trap/time-of-flight mass spectrometry
  作者：Zhao-Ying Liu、Hua-Hai Zhang、Xiao-Jun Chen、Xiao-Ni Zhou、Leren Wan、Zhi-Liang Sun

  DOI：10.1016/j.ijms.2011.01.004

  日期：2011.6

  In this study, the stress degradation of olaquindox under conditions of hydrolysis (neutral, acidic and basic), oxidation and photolytic stress was investigated. In order to characterize each degradation product, we developed a rapid, sensitive and reliable high-performance liquid chromatography combined with hybrid ion trap/time-of-flight mass spectrometry (LC/MS-IT-TOF) method. The degradation products formed under different forced conditions were separated using an ODS-C18 column with gradient elution. Multiple scans of degradation products in MS and MS/MS modes and accurate mass measurements were performed through data-dependent acquisition. The structural elucidations of degradation products were performed by comparing the changes in the accurate molecular masses and fragment ions generated from precursor ions with those of parent drug. The present results showed that maximum degradation was observed in hydrolysis, especially in the acidic condition. The drug was also degraded significantly under photolytic conditions. A total of 12 degradation products of olaquindox were detected and characterized using the developed method. The main degradation product was formed by the complete cleavage of side chain to form 3-methyl-2-hydroxylquinoxaline-4-oxide. A degradation pathway of olaquindox was also tentatively proposed for the first time based on these characterized structures. (C) 2011 Elsevier B.V. All rights reserved.
• TOMAN, J.;KLICNAR, J., COLLECT. CZECHOSL. CHEM. CCOMMUN., 1984, 49, N 4, 976-983
  作者：TOMAN, J.、KLICNAR, J.

  DOI：——

  日期：——
• DVORYANTSEVA, G. G.;TETENCHUK, K. P.;POLSHAKOV, V. I.;ELINA, A. S., XIM.-FARMATS. ZH., 1986, 20, N 4, 399-408
  作者：DVORYANTSEVA, G. G.、TETENCHUK, K. P.、POLSHAKOV, V. I.、ELINA, A. S.

  DOI：——

  日期：——
• Photochemical reactions of biologically important quinoxaline N-oxides
  作者：G. G. Dvoryantseva、K. P. Tetenchuk、V. I. Pol'shakov、A. S. Elina

  DOI：10.1007/bf00758806

  日期：1986.4