6-Fluoro-2-methyl-quinoline-3,4-dicarboxylic acid | 851756-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 6-Fluoro-2-methyl-quinoline-3,4-dicarboxylic acid
• 英文别名: 6-fluoro-2-methylquinoline-3,4-dicarboxylic acid
• CAS: 851756-22-4
• 化学式: C₁₂H₈FNO₄
• 分子量: 249.198
• InChiKey: LFRMCXSKESHAAX-UHFFFAOYSA-N

物化性质

• 沸点：
  414.3±45.0 °C(Predicted)
• 密度：
  1.535±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  87.49
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-Fluoro-2-methyl-quinoline-3,4-dicarboxylic acid 在 吡啶 、 乙酸酐 作用下， 反应 3.0h， 生成 8-Fluoro-4-methyl-furo[3,4-c]quinoline-1,3-dione
  参考文献：
  名称：

  1,3-Dioxo-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinolines as potent caspase-3 inhibitors

  摘要：

  Synthesis, biological evaluation and structure-activity relationships for a series of novel nonpeptide small molecule inhibitors of caspase-3 are described. Among the studied compounds, 8-sulfamide derivatives of 1,3-dioxo-4-methyl-2,3-dihydro-1H-pyr-rolo [3,4-c]quinolines have been identified as potent inhibitors of caspases-3. The most active compound within this series (8f) inhibited caspase-3 with IC50 = 4 nM. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.027
• 作为产物：
  描述：

  5-氟靛红 、 乙酰乙酸甲酯 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 13.0h， 生成 6-Fluoro-2-methyl-quinoline-3,4-dicarboxylic acid
  参考文献：
  名称：

  1,3-Dioxo-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinolines as potent caspase-3 inhibitors

  摘要：

  Synthesis, biological evaluation and structure-activity relationships for a series of novel nonpeptide small molecule inhibitors of caspase-3 are described. Among the studied compounds, 8-sulfamide derivatives of 1,3-dioxo-4-methyl-2,3-dihydro-1H-pyr-rolo [3,4-c]quinolines have been identified as potent inhibitors of caspases-3. The most active compound within this series (8f) inhibited caspase-3 with IC50 = 4 nM. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.027