| 217090-24-9

• 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
• CAS: 217090-24-9
• 化学式: C₁₅H₁₆Cl₂N₂O₂S
• 分子量: 359.276
• InChiKey: GHGDOTHTNYETCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.13
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  59.06
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 bis-triphenylphosphine-palladium(II) chloride sodium carbonate 、 三氟乙酸 作用下， 以 乙醇 、 苯 为溶剂， 生成 etoricoxib
  参考文献：
  名称：

  2-Pyridinyl-3-(4-methylsulfonyl)phenylpyridines: Selective and orally active cyclooxygenase-2 inhibitors

  摘要：

  A series of novel 2-pyridinyl-3-(4-methylsulfonyl)phenylpyridines has been synthesized and evaluated with respect to their ability to inhibit the isozymes of cyclooxygenase, COX-I, and COX-2. Optimum COX-2 activity is observed by introduction of a substituent at C5 of the central pyridine. 5-Chloro-3-(4-methylsulfonyl)phenyl-2-(2-methyl-5-pyridinyl)pyridine 33 was identified as the optimum compound in this series. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00499-5
• 作为产物：
  描述：

  5-氯-2-羟基吡啶 在 bis-triphenylphosphine-palladium(II) chloride 溴 、 sodium carbonate 、 溶剂黄146 、 三氯氧磷 作用下， 以 乙醇 、 苯 为溶剂， 生成
  参考文献：
  名称：

  2-Pyridinyl-3-(4-methylsulfonyl)phenylpyridines: Selective and orally active cyclooxygenase-2 inhibitors

  摘要：

  A series of novel 2-pyridinyl-3-(4-methylsulfonyl)phenylpyridines has been synthesized and evaluated with respect to their ability to inhibit the isozymes of cyclooxygenase, COX-I, and COX-2. Optimum COX-2 activity is observed by introduction of a substituent at C5 of the central pyridine. 5-Chloro-3-(4-methylsulfonyl)phenyl-2-(2-methyl-5-pyridinyl)pyridine 33 was identified as the optimum compound in this series. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00499-5