甲基(3Z)-3-(羟基亚胺)-6-氧代-1,4-环己二烯-1-羧酸酯 | 22802-57-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 甲基(3Z)-3-(羟基亚胺)-6-氧代-1,4-环己二烯-1-羧酸酯
• 英文名称: 2-Hydroxy-5-nitroso-benzoesaeure-methylester
• 英文别名: Methoxycarbonyl-1,4-benzochinon；4-Nitroso-phenol-2-carbonsaeuremethylester；2-hydroxy-5-nitroso-benzoic acid methyl ester；Methyl 2-hydroxy-5-nitrosobenzoate
• CAS: 22802-57-9
• 化学式: C₈H₇NO₄
• 分子量: 181.148
• InChiKey: CEFZERJWZHJALF-UHFFFAOYSA-N

物化性质

• 沸点：
  341.5±42.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  76
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2928000090

反应信息

• 作为反应物：
  描述：

  甲基(3Z)-3-(羟基亚胺)-6-氧代-1,4-环己二烯-1-羧酸酯 、 4-(2-aminophenyl)-N-(4-(trifluoromethyl)phenyl)pyrimidin-2-amine 在 溶剂黄146 作用下， 以30 %的产率得到methyl (E)-2-hydroxy-5-((2-(2-((4-(trifluoromethyl)phenyl)amino)pyrimidin-4-yl)phenyl)diazenyl)benzoate
  参考文献：
  名称：

  [EN] ARYL HYDROCARBON RECEPTOR AGONISTS AND USES THEREOF
  [FR] AGONISTES DU RÉCEPTEUR D'HYDROCARBURE ARYLE ET LEURS UTILISATIONS

  摘要：

  The present invention relates to pharmaceutical compounds of Formula (I): as further described herein, and pharmaceutical compositions containing such compounds, as well as methods of using these compounds to modulate the activity of aryl hydrocarbon receptor (AhR) and to treat conditions comprising inflammation inside the intestinal tract and certain disorders of the central nervous system affected by the gut-brain axis, including IBD, ulcerative colitis, Crohn's disease, Huntington's disease, and multiple sclerosis.

  公开号：

  WO2023150197A1
• 作为产物：
  描述：

  5-氨基水杨酸甲酯 在 Oxone 作用下， 以 二氯甲烷 、 水 为溶剂， 以75 %的产率得到甲基(3Z)-3-(羟基亚胺)-6-氧代-1,4-环己二烯-1-羧酸酯
  参考文献：
  名称：

  [EN] ARYL HYDROCARBON RECEPTOR AGONISTS AND USES THEREOF
  [FR] AGONISTES DU RÉCEPTEUR D'HYDROCARBURE ARYLE ET LEURS UTILISATIONS

  摘要：

  The present invention relates to pharmaceutical compounds of Formula (I): as further described herein, and pharmaceutical compositions containing such compounds, as well as methods of using these compounds to modulate the activity of aryl hydrocarbon receptor (AhR) and to treat conditions comprising inflammation inside the intestinal tract and certain disorders of the central nervous system affected by the gut-brain axis, including IBD, ulcerative colitis, Crohn's disease, Huntington's disease, and multiple sclerosis.

  公开号：

  WO2023150197A1

文献信息

• Norris,R.K.; Sternhell,S., Australian Journal of Chemistry, 1971, vol. 24, p. 1449 - 1465
  作者：Norris,R.K.、Sternhell,S.

  DOI：——

  日期：——
• Uffmann, Zeitschrift fur Naturforschung. Teil B: Chemie, Biochemie, Biophysik, Biologie, 1967, vol. 22, # 5, p. 491 - 502
  作者：Uffmann

  DOI：——

  日期：——
• [EN] ARYL HYDROCARBON RECEPTOR AGONISTS AND USES THEREOF<br/>[FR] AGONISTES DU RÉCEPTEUR D'HYDROCARBURE ARYLE ET LEURS UTILISATIONS
  申请人：[en]NEXYS THERAPEUTICS, INC.

  公开号：WO2023150197A1

  公开（公告）日：2023-08-10

  The present invention relates to pharmaceutical compounds of Formula (I): as further described herein, and pharmaceutical compositions containing such compounds, as well as methods of using these compounds to modulate the activity of aryl hydrocarbon receptor (AhR) and to treat conditions comprising inflammation inside the intestinal tract and certain disorders of the central nervous system affected by the gut-brain axis, including IBD, ulcerative colitis, Crohn's disease, Huntington's disease, and multiple sclerosis.