甲基3-(3-氰基苯基)-1,2-恶唑-4-羧酸酯 | 209731-38-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 甲基3-(3-氰基苯基)-1,2-恶唑-4-羧酸酯
• 英文名称: 4-carbomethoxy-3-(3-cyanophenyl)isoxazole
• 英文别名: methyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
• CAS: 209731-38-4
• 化学式: C₁₂H₈N₂O₃
• 分子量: 228.207
• InChiKey: UFOKNGQFVSMFMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  76.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  甲基3-(3-氰基苯基)-1,2-恶唑-4-羧酸酯 在 盐酸 、 三甲基铝 、 碳酸氢铵 作用下， 生成 SA 862
  参考文献：
  名称：

  Isoxazolines and isoxazoles as factor Xa inhibitors

  摘要：

  3,4,5-Trisubstituted isoxazolines (2) and isoxazoles (3) were prepared and evaluated for their in vitro and in vivo antithrombotic efficacy. They were compared to 3,5,5-trisubstituted isoxazolines (1) for Factor Xa selectivity and potency. They were also compared in an arterio-venous (A-V) shunt model of thrombosis. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00097-4
• 作为产物：
  描述：

  3-氰基苯甲醛肟 在 重氮甲烷 、 N-氯代丁二酰亚胺 作用下， 生成 甲基3-(3-氰基苯基)-1,2-恶唑-4-羧酸酯
  参考文献：
  名称：

  Isoxazolines and isoxazoles as factor Xa inhibitors

  摘要：

  3,4,5-Trisubstituted isoxazolines (2) and isoxazoles (3) were prepared and evaluated for their in vitro and in vivo antithrombotic efficacy. They were compared to 3,5,5-trisubstituted isoxazolines (1) for Factor Xa selectivity and potency. They were also compared in an arterio-venous (A-V) shunt model of thrombosis. (C) 2000 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00097-4

文献信息

• Phenyl-isoxazoles as factor XA Inhibitors
  申请人：Dupont Pharmaceuticals Company

  公开号：US06187797B1

  公开（公告）日：2001-02-13

  The present application describes oxygen and sulfur containing heteroaromatics and derivatives thereof of formula or pharmaceutically acceptable salt or prodrug forms thereof, wherein J is O or S and D may be C(═NH)NH2, which are useful as inhibitors of factor Xa.

  本申请描述了氧和硫含杂芳烃及其衍生物的化学式，其中J为O或S，D可能为C(═NH)NH2，或其药用盐或前药形式，这些化合物可作为因子Xa的抑制剂。
• Oxygen or sulfur containing heteroaromatics as factor Xa inhibitors
  申请人：Pruitt James Russell

  公开号：US06962935B2

  公开（公告）日：2005-11-08

  The present application describes oxygen and sulfur containing heteroaromatics and derivatives thereof of formula I: or pharmaceutically acceptable salt or prodrug forms thereof, wherein J is O or S and D may be C(═NH)NH 2 , which are useful as inhibitors of factor Xa.

  本申请描述了公式I中含氧和硫的杂环芳香化合物及其衍生物：或其药学上可接受的盐或前药形式，其中J为O或S，D可以是C（═NH）NH2，可用作因子Xa的抑制剂。
• OXYGEN OR SULFUR CONTAINING 5-MEMBERED HETEROAROMATICS AS FACTOR Xa INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP0946528B1

  公开（公告）日：2003-04-09
• US6187797B1
  申请人：——

  公开号：US6187797B1

  公开（公告）日：2001-02-13
• US6569874B1
  申请人：——

  公开号：US6569874B1

  公开（公告）日：2003-05-27