Sodium 2-(4-methoxypyridin-2-yl)acetate | 1803561-74-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Sodium 2-(4-methoxypyridin-2-yl)acetate
• 英文别名: sodium;2-(4-methoxypyridin-2-yl)acetate
• CAS: 1803561-74-1
• 化学式: C₈H₈NO₃*Na
• 分子量: 189.146
• InChiKey: JTMAABRWLBGFGA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.61
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  62.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Sodium 2-(4-methoxypyridin-2-yl)acetate 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Driving Potency with Rotationally Stable Atropisomers: Discovery of Pyridopyrimidinedione-Carbazole Inhibitors of BTK

  摘要：

  Bruton's tyrosine kinase (BTK) has been shown to play a key role in the pathogenesis of autoimmunity. Therefor; the inhibition of the kinase activity of BTK with a small molecule inhibitor could offer a breakthrough in the clinical treatment of many autoimmune diseases. This Letter describes the discovery of BMS-986143 through systematic structure-activity relationship (SAR) development. This compound benefits from defined chirality derived from two rotationally stable atropisomeric axes, providing a potent and selective single atropisomer with desirable efficacy and tolerability profiles.

  DOI：

  10.1021/acsmedchemlett.0c00335
• 作为产物：
  描述：

  C₁₀H₁₃NO₃ 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 Sodium 2-(4-methoxypyridin-2-yl)acetate
  参考文献：
  名称：

  Driving Potency with Rotationally Stable Atropisomers: Discovery of Pyridopyrimidinedione-Carbazole Inhibitors of BTK

  摘要：

  Bruton's tyrosine kinase (BTK) has been shown to play a key role in the pathogenesis of autoimmunity. Therefor; the inhibition of the kinase activity of BTK with a small molecule inhibitor could offer a breakthrough in the clinical treatment of many autoimmune diseases. This Letter describes the discovery of BMS-986143 through systematic structure-activity relationship (SAR) development. This compound benefits from defined chirality derived from two rotationally stable atropisomeric axes, providing a potent and selective single atropisomer with desirable efficacy and tolerability profiles.

  DOI：

  10.1021/acsmedchemlett.0c00335