4-(3-Cyano-phenyl)-2-methyl-thiazole-5-carboxylic acid ethyl ester | 344416-77-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(3-Cyano-phenyl)-2-methyl-thiazole-5-carboxylic acid ethyl ester
• 英文别名: Ethyl 4-(3-cyanophenyl)-2-methyl-1,3-thiazole-5-carboxylate
• CAS: 344416-77-9
• 化学式: C₁₄H₁₂N₂O₂S
• 分子量: 272.327
• InChiKey: HNKNRPANYGMSNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  91.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(3-Cyano-phenyl)-2-methyl-thiazole-5-carboxylic acid ethyl ester 在 盐酸 、 三甲基铝 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and SAR of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core

  摘要：

  The selective inhibition of coagulation factor Xa has emerged as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe highly potent benzamidine factor Xa inhibitors based on a vicinally-substituted heterocyclic core. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00029-4
• 作为产物：
  描述：

  3-乙酰苯腈 在 N-溴代丁二酰亚胺(NBS) 、 sodium hydride 作用下， 以 四氢呋喃 、 四氯化碳 、 乙醇 为溶剂， 生成 4-(3-Cyano-phenyl)-2-methyl-thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis and SAR of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core

  摘要：

  The selective inhibition of coagulation factor Xa has emerged as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe highly potent benzamidine factor Xa inhibitors based on a vicinally-substituted heterocyclic core. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00029-4

文献信息

• Synthesis and SAR of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core
  作者：John M. Fevig、Donald J. Pinto、Qi Han、Mimi L. Quan、James R. Pruitt、Irina C. Jacobson、Robert A. Galemmo, Jr、Shuaige Wang、Michael J. Orwat、Lori L. Bostrom、Robert M. Knabb、Pancras C. Wong、Patrick Y.S. Lam、Ruth R. Wexler

  DOI：10.1016/s0960-894x(01)00029-4

  日期：2001.3

  The selective inhibition of coagulation factor Xa has emerged as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe highly potent benzamidine factor Xa inhibitors based on a vicinally-substituted heterocyclic core. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.