2,5-Cyclohexadiene-1,4-dione,2-(1-methylethyl)-,4-oxime(9CI) | 107244-57-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2,5-Cyclohexadiene-1,4-dione,2-(1-methylethyl)-,4-oxime(9CI)
• 英文别名: 2-isopropyl-[1,4]benzoquinone 4-oxime；2-Isopropyl-benzochinon-1,4-4-oxim；2-Isopropyl-p-benzochinon-monoxim
• CAS: 107244-57-5
• 化学式: C₉H₁₁NO₂
• 分子量: 165.192
• InChiKey: XXKAQIZVTXZWAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.54
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.66
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2,5-Cyclohexadiene-1,4-dione,2-(1-methylethyl)-,4-oxime(9CI) 在 镍 、 氢气 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以to give 4-amino-2-isopropyl-phenol (762 mg, 76%)的产率得到4-氨基-2-异丙基苯酚
  参考文献：
  名称：

  Novel compounds that are ERK inhibitors

  摘要：

  本发明涉及一种化学式1.0的ERK抑制剂，以及其药学上可接受的盐和溶剂。其中，Q为一个哌啶或哌嗪环，可以有一个桥或一个融合环。哌啶环中可以在环中有一个双键。所有其他取代基如定义所述。本发明还涉及使用化合物1.0治疗癌症的方法。

  公开号：

  US20070232610A1
• 作为产物：
  描述：

  异丙苯酚 在 盐酸 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以34%的产率得到2,5-Cyclohexadiene-1,4-dione,2-(1-methylethyl)-,4-oxime(9CI)
  参考文献：
  名称：

  Antimalarial drugs. 61. Synthesis and antimalarial effects of 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-6-alkylphenols and their N.omega.-oxides

  摘要：

  A series of 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-6-alkylphenols and their N omega-oxides were synthesized by the condensation of 4,7-dichloroquinoline and 4,7-dichloroquinoline N omega-oxide with appropriately substituted 4-amino-2-[(diethylamino)methyl]-6-alkylphenol dihydrochlorides. The latter precursors were prepared in a six-step synthesis starting from available 2-alkylphenols. Several of the title compounds display potent antimalarial activity in mice.

  DOI：

  10.1021/jm00388a027

文献信息

• Compounds that are ERK inhibitors
  申请人：Schering Corporation

  公开号：US07807672B2

  公开（公告）日：2010-10-05

  Disclosed are the ERK inhibitors of formula 1.0: and the pharmaceutically acceptable salts and solvates thereof. Q is a piperidine or piperazine ring that can have a bridge or a fused ring. The piperidine ring can have a double bond in the ring. All other substituents are as defined herein. Also disclosed are methods of treating cancer using the compounds of formula 1.0.

  公开的是式子1.0的ERK抑制剂及其药学上可接受的盐和溶剂。Q是一个带有桥或融合环的哌啶或哌嗪环。哌啶环中可以在环中有双键。所有其他取代基的定义如本文所述。还公开了使用式子1.0的化合物治疗癌症的方法。
• WO2007/97937
  申请人：——

  公开号：——

  公开（公告）日：——
• Discovery and SAR study of 3-(tert-butyl)-4-hydroxyphenyl benzoate and benzamide derivatives as novel farnesoid X receptor (FXR) antagonists
  作者：Kebiao Song、Xing Xu、Peng Liu、Lili Chen、Xu Shen、Junhua Liu、Lihong Hu

  DOI：10.1016/j.bmc.2015.08.021

  日期：2015.10

  3-(tert-Butyl)-4-hydroxyphenyl 2,4-dichlorobenzoate (1) was discovered in our in-house high throughput screening as a moderate FXR antagonist. To improve the potency and the stability of the hit 1, forty derivatives were synthesized and SAR was systematically explored. The results turn out that replacing the 2,4-dichlorophenyl with 2,6-dichloro-4-amidophenyl shows great improvement in potency, replacing the benzoate with benzamide shows improvement in stability and slight declining of potency and 3-(tert-butyl)-4-hydroxyphenyl unit is essential in obtaining the FXR antagonistic activity. (C) 2015 Elsevier Ltd. All rights reserved.