ethyl 2-chloro-6-(((4-fluoro-2-methylphenyl)amino)methyl)isonicotinate | 1193498-97-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: ethyl 2-chloro-6-(((4-fluoro-2-methylphenyl)amino)methyl)isonicotinate
• CAS: 1193498-97-3
• 化学式: C₁₆H₁₆ClFN₂O₂
• 分子量: 322.767
• InChiKey: PHMQMSSSMUCSQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.97
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  51.22
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-chloro-6-(((4-fluoro-2-methylphenyl)amino)methyl)isonicotinate 在 氢氧化钾 、 水 作用下， 以 乙醇 为溶剂， 以70%的产率得到2-Chloro-6-((4-fluoro-2-methylphenylamino)methyl)isonicotinic acid
  参考文献：
  名称：

  Exploring the PI3Kα and γ binding sites with 2,6-disubstituted isonicotinic derivatives

  摘要：

  A homology model of the p110 alpha catalytic subunit of PI3K alpha was generated from the p110 gamma crystal structure. Using this model, an isonicotinic scaffold was designed for chemically exploring the PI3K alpha and gamma binding sites. A focused library of derivatives was synthesized and tested. The morpholine acids 5a and 5b proved to be the most potent analogs. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.115
• 作为产物：
  描述：

  4-氟-2-甲基苯胺 、 ethyl 2-(bromomethyl)-6-chloropyridine-4-carboxylate 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 ethyl 2-chloro-6-(((4-fluoro-2-methylphenyl)amino)methyl)isonicotinate
  参考文献：
  名称：

  Exploring the PI3Kα and γ binding sites with 2,6-disubstituted isonicotinic derivatives

  摘要：

  A homology model of the p110 alpha catalytic subunit of PI3K alpha was generated from the p110 gamma crystal structure. Using this model, an isonicotinic scaffold was designed for chemically exploring the PI3K alpha and gamma binding sites. A focused library of derivatives was synthesized and tested. The morpholine acids 5a and 5b proved to be the most potent analogs. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.115