3-(chloromethyl)-4-cyanobut-3-enoic acid ethyl ester | 1094071-07-4

• 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: 3-(chloromethyl)-4-cyanobut-3-enoic acid ethyl ester
• 英文别名: ethyl 3-(chloromethyl)-4-cyanobut-3-enoate；Ethyl 3-(chloromethyl)-4-cyanobut-3-enoate
• CAS: 1094071-07-4
• 化学式: C₈H₁₀ClNO₂
• 分子量: 187.626
• InChiKey: DKWNQFONVOHKSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(chloromethyl)-4-cyanobut-3-enoic acid ethyl ester 、 二乙胺 在 sulfur 作用下， 以 乙醇 为溶剂， 生成 ethyl 5-amino-3-((diethylamino)methyl)thiophene-2-carboxylate
  参考文献：
  名称：

  Bioisosteric approach to the discovery of imidazo[1,2-a]pyrazines as potent Aurora kinase inhibitors

  摘要：

  Our continued effort toward the development of the imidazo[1,2-a] pyrazine scaffold as Aurora kinase inhibitors is described. Bioisosteric approach was applied to optimize the 8-position of the core. Several new potent Aurora A/B dual inhibitors, such as 25k and 25l, were identified. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.008
• 作为产物：
  描述：

  4-氯乙酰乙酸乙酯 、 氰乙酸 在 ammonium acetate 、 溶剂黄146 作用下， 以 苯 为溶剂， 生成 3-(chloromethyl)-4-cyanobut-3-enoic acid ethyl ester
  参考文献：
  名称：

  Bioisosteric approach to the discovery of imidazo[1,2-a]pyrazines as potent Aurora kinase inhibitors

  摘要：

  Our continued effort toward the development of the imidazo[1,2-a] pyrazine scaffold as Aurora kinase inhibitors is described. Bioisosteric approach was applied to optimize the 8-position of the core. Several new potent Aurora A/B dual inhibitors, such as 25k and 25l, were identified. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.008

文献信息

• Bioisosteric approach to the discovery of imidazo[1,2-a]pyrazines as potent Aurora kinase inhibitors
  作者：Zhaoyang Meng、Bheemashankar A. Kulkarni、Angela D. Kerekes、Amit K. Mandal、Sara J. Esposite、David B. Belanger、Panduranga Adulla Reddy、Andrea D. Basso、Seema Tevar、Kimberly Gray、Jennifer Jones、Elizabeth B. Smith、Ronald J. Doll、M. Arshad Siddiqui

  DOI：10.1016/j.bmcl.2010.10.008

  日期：2011.1

  Our continued effort toward the development of the imidazo[1,2-a] pyrazine scaffold as Aurora kinase inhibitors is described. Bioisosteric approach was applied to optimize the 8-position of the core. Several new potent Aurora A/B dual inhibitors, such as 25k and 25l, were identified. (C) 2010 Elsevier Ltd. All rights reserved.