Methyl 2-(2-chloro-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-2-cyano-acetate | 883902-87-2

• 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: Methyl 2-(2-chloro-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-2-cyano-acetate
• 英文别名: methyl 2-(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-cyanoacetate
• CAS: 883902-87-2
• 化学式: C₁₂H₁₀ClNO₄
• 分子量: 267.669
• InChiKey: KOVPECPYRFGULD-UHFFFAOYSA-N

物化性质

• 沸点：
  391.1±42.0 °C(predicted)
• 密度：
  1.35±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  84.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Methyl 2-(2-chloro-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-2-cyano-acetate 在 一水合肼 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 生成 Methyl 3-amino-6-hydroxy-7,8-dimethyl-5-(p-tolylsulfanyl)cinnoline-4-carboxylate
  参考文献：
  名称：

  Synthesis and antifungal activity of 6-hydroxycinnolines

  摘要：

  6-Hydroxycinnolines 2 and cyclohexa-2,5-diene-1,4-dione derivatives 6 were synthesized and tested for in vitro antifungal activity against Candida and Aspergillus species. 6-Hydroxycinnolines 2 showed, in general, more potent antifungal activity against Candida species than the other cyclohexa-2,5-diene-1,4-diones. The results Suggest that 6-hydroxycinnolines would be potent antifungal agents. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.005
• 作为产物：
  描述：

  2,3-二甲基氢醌 在 盐酸 、 ammonium hydroxide 、 硝酸 作用下， 以 乙醇 为溶剂， 反应 0.17h， 生成 Methyl 2-(2-chloro-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-2-cyano-acetate
  参考文献：
  名称：

  Synthesis and antifungal activity of 1H-indole-4,7-diones

  摘要：

  1H-Indole-4,7-diones were synthesized and tested for in vitro antifungal activity against fungi. The synthesized 1H-indole-4,7-diones generally showed good antifungal activity against Candida krusei, Cryptococcus neoformans, and Aspergillus niger. The results suggest that 1H-indole-4,7-diones would be potent antifungal agents. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.076

文献信息

• Synthesis and antifungal activity of benzofuran-5-ols
  作者：Chung-Kyu Ryu、Ae Li Song、Jung Yoon Lee、Jung An Hong、Joo Hee Yoon、Aram Kim

  DOI：10.1016/j.bmcl.2010.08.129

  日期：2010.11

  Benzofuran-5-ol derivatives were synthesized and tested for in vitro antifungal activity against Candida, Aspergillus species, and Cryptococcus neoformans. Among them tested, many benzofuran-5-ols showed good antifungal activity. The results suggest that benzofuran-5-ols would be promising antifungal agents. (C) 2010 Elsevier Ltd. All rights reserved.