ethyl 4-(5-cyanopyridin-2-yl)butanoate | 1100766-40-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 4-(5-cyanopyridin-2-yl)butanoate
• CAS: 1100766-40-2
• 化学式: C₁₂H₁₄N₂O₂
• 分子量: 218.255
• InChiKey: BRTVKBPILOJQIO-UHFFFAOYSA-N

物化性质

• 沸点：
  350.4±37.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  63
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 4-(5-cyanopyridin-2-yl)butanoate 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 4-(5-cyanopyridin-2-yl)butanoic acid
  参考文献：
  名称：

  Synthesis of novel tetrahydroisoquinoline bronchodilators

  摘要：

  The synthesis and bronchorelaxing effects of a series of novel tetrahydroisoquinoline amides are described. The compounds were evaluated for their ability to relax LTD4 contracted isolated human small airways ex-vivo. Several compounds demonstrated highly efficacious bronchorelaxing properties. Cinnamide 71 was selected for further studies and constitutes a promising candidate as a novel bronchorelaxing agent for the treatment of pulmonary disorders. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.057
• 作为产物：
  描述：

  bromo(4-ethoxy-4-oxobutyl)zinc 、 2-溴-5-氰基吡啶 在 [1,3-bis(2,6-diisopropyl-phenyl)imidazol-2-ylidene](3-chloropyridyl)-palladium(II) dichloride 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以80%的产率得到ethyl 4-(5-cyanopyridin-2-yl)butanoate
  参考文献：
  名称：

  Synthesis of novel tetrahydroisoquinoline bronchodilators

  摘要：

  The synthesis and bronchorelaxing effects of a series of novel tetrahydroisoquinoline amides are described. The compounds were evaluated for their ability to relax LTD4 contracted isolated human small airways ex-vivo. Several compounds demonstrated highly efficacious bronchorelaxing properties. Cinnamide 71 was selected for further studies and constitutes a promising candidate as a novel bronchorelaxing agent for the treatment of pulmonary disorders. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.057

文献信息

• [EN] NOVEL BRONCHODILATING ISOQUINOLINE AMIDES<br/>[FR] NOUVEAUX AMIDES D'ISOQUINOLÉINE BRONCHODILATATEURS
  申请人：RESPIRATORIUS AB

  公开号：WO2009007418A1

  公开（公告）日：2009-01-15

  The invention relates to novel compounds having the general formula I, and which compounds are useful to manufacture a medicament to treat a disorder or disease characterized by bronchoconstriction, e.g. COPD and asthma, and vasoconstriction, e.g. hypertension.

  该发明涉及具有一般式I的新化合物，这些化合物可用于制造用于治疗由支气管痉挛引起的紊乱或疾病的药物，例如慢性阻塞性肺疾病（COPD）和哮喘，以及由血管收缩引起的疾病，例如高血压。