6-(4-chloro-2-(trifluoromethyl)phenyl)-2‑methylpyrimidine-4-carboxylic acid | 1636166-31-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-(4-chloro-2-(trifluoromethyl)phenyl)-2‑methylpyrimidine-4-carboxylic acid
• 英文别名: 6-(4-chloro-2-(trifluoromethyl)phenyl)-2-methylpyrimidine-4-carboxylic acid
• CAS: 1636166-31-8
• 化学式: C₁₃H₈ClF₃N₂O₂
• 分子量: 316.667
• InChiKey: KVXMONPKRGFYNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.82
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  63.08
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  6-(4-chloro-2-(trifluoromethyl)phenyl)-2‑methylpyrimidine-4-carboxylic acid 在 1-丙基磷酸酐 、 三乙胺 、 三氟乙酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 12.0h， 生成 (6-(4-chloro-2-(trifluoromethyl)phenyl)-2-methylpyrimidin-4-yl)(4-((2,5-dimethoxyphenyl)sulfonyl)piperazin-1-yl)methanone
  参考文献：
  名称：

  Synthesis, Antibacterial, Anthelmintic and Anti-Inflammatory Studies of Novel Methylpyrimidine Sulfonyl Piperazine Derivatives

  摘要：

  A strategic synthesis of novel methylpyrimidine sulfonyl piperazines involving Suzuki coupling was designed and pharmacological activities of the compounds were evaluated. Reactions were carried out under conventional method and show good functional group transformations and high yields. Structures of the newly synthesized compounds were established by infrared spectroscopy (IR), H-1 and C-13 nuclear magnetic resonance (NMR) and liquid chromatography-mass spectrometry (LC-MS) and elemental analysis. The compounds were tested for in vitro antibacterial activity against Escherichia coli and Staphylococcus aureus bacterial strains, anthelmintic activity using Pheretima posthuma and anti-inflammatory activity involving carrageenan induced rat paw edema model. Some compounds were proven to be potent pharmacophores.

  DOI：

  10.5935/0103-5053.20140073
• 作为产物：
  描述：

  methyl-6-(4-chloro-2-(trifluoro methyl)phenyl)-2-methyl pyrimidine-4-carboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 7.0h， 以90%的产率得到6-(4-chloro-2-(trifluoromethyl)phenyl)-2‑methylpyrimidine-4-carboxylic acid
  参考文献：
  名称：

  Synthesis, Antibacterial, Anthelmintic and Anti-Inflammatory Studies of Novel Methylpyrimidine Sulfonyl Piperazine Derivatives

  摘要：

  A strategic synthesis of novel methylpyrimidine sulfonyl piperazines involving Suzuki coupling was designed and pharmacological activities of the compounds were evaluated. Reactions were carried out under conventional method and show good functional group transformations and high yields. Structures of the newly synthesized compounds were established by infrared spectroscopy (IR), H-1 and C-13 nuclear magnetic resonance (NMR) and liquid chromatography-mass spectrometry (LC-MS) and elemental analysis. The compounds were tested for in vitro antibacterial activity against Escherichia coli and Staphylococcus aureus bacterial strains, anthelmintic activity using Pheretima posthuma and anti-inflammatory activity involving carrageenan induced rat paw edema model. Some compounds were proven to be potent pharmacophores.

  DOI：

  10.5935/0103-5053.20140073