5-(2-氯-6-氟苯基)环己烷-1,3-二酮 | 175136-88-6

• 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: 5-(2-氯-6-氟苯基)环己烷-1,3-二酮
• 英文名称: 5-(2-Chloro-6-fluorophenyl)cyclohexane-1,3-dione
• CAS: 175136-88-6
• 化学式: C₁₂H₁₀ClFO₂
• 分子量: 240.662
• InChiKey: RDLKECGYLPSQFO-UHFFFAOYSA-N

物化性质

• 熔点：
  193-196°C
• 沸点：
  342.3±42.0 °C(Predicted)
• 密度：
  1.338±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38

反应信息

• 作为反应物：
  描述：

  2-氯乙酰乙酸乙酯 、 5-(2-氯-6-氟苯基)环己烷-1,3-二酮 在 氢氧化钾 、 溶剂黄146 作用下， 以 甲醇 、 水 为溶剂， 反应 22.25h， 以38%的产率得到
  参考文献：
  名称：

  A library synthesis of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester derivatives as anti-tumor agents

  摘要：

  As a result of a hit-to-lead program using a technique of solution-phase parallel synthesis, a highly potent (2,4-dimethoxyphenyl)- [6- (3 -fluorophenyl)-4-hydroxy- 3 -methylbenzofuran -2 -yl] methanone (15b) was synthesized as an optimized derivative of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester (1), which was discovered as a screening hit from small-molecule libraries and exhibited selective cytotoxicity against a tumorigenic cell line. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.067

文献信息

• A library synthesis of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester derivatives as anti-tumor agents
  作者：Ichiro Hayakawa、Rieko Shioya、Toshinori Agatsuma、Hidehiko Furukawa、Shunji Naruto、Yuichi Sugano

  DOI：10.1016/j.bmcl.2004.06.067

  日期：2004.9

  As a result of a hit-to-lead program using a technique of solution-phase parallel synthesis, a highly potent (2,4-dimethoxyphenyl)- [6- (3 -fluorophenyl)-4-hydroxy- 3 -methylbenzofuran -2 -yl] methanone (15b) was synthesized as an optimized derivative of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester (1), which was discovered as a screening hit from small-molecule libraries and exhibited selective cytotoxicity against a tumorigenic cell line. (C) 2004 Elsevier Ltd. All rights reserved.