3,4-二氯-2-羟基-3-噁-2h-1,4-苯并噁嗪-7-羧酸乙酯 | 852233-79-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 3,4-二氯-2-羟基-3-噁-2h-1,4-苯并噁嗪-7-羧酸乙酯
• 英文名称: ethyl 2-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
• 英文别名: ethyl 2-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-carboxylate；ethyl 2-hydroxy-3-oxo-4H-1,4-benzoxazine-7-carboxylate
• CAS: 852233-79-5
• 化学式: C₁₁H₁₁NO₅
• 分子量: 237.212
• InChiKey: YYXGMONRRFDKKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  84.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4-二氯-2-羟基-3-噁-2h-1,4-苯并噁嗪-7-羧酸乙酯 在 N-甲基吗啉 、 potassium fluoride 、 sodium hydroxide 、 potassium carbonate 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 ethyl (3S)-3-[({2-[(4-cyanobenzyl)oxo]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-yl}carbonyl)amino]-3-phenylpropanoate
  参考文献：
  名称：

  Toward a Novel Class of Antithrombotic Compounds with Dual Function. Discovery of 1,4-Benzoxazin-3(4H)-one Derivatives Possessing Thrombin Inhibitory and Fibrinogen Receptor Antagonistic Activities

  摘要：

  A novel class of potential antithrombotic compounds with moderate thrombin inhibitory and fibrinogen receptor antagonistic activity is described. Combination of anticoagulant and antiaggregatory activity in the same molecular entity is presented as a new promising approach in the search for novel antithrombotic agents.

  DOI：

  10.1021/jm048984g
• 作为产物：
  描述：

  3-羟基-4-硝基苯甲酸乙酯 在 palladium on activated charcoal 氢气 、 碳酸氢钠 、 三乙胺 作用下， 以 乙醚 、 乙醇 为溶剂， 反应 6.0h， 生成 3,4-二氯-2-羟基-3-噁-2h-1,4-苯并噁嗪-7-羧酸乙酯
  参考文献：
  名称：

  Toward a Novel Class of Antithrombotic Compounds with Dual Function. Discovery of 1,4-Benzoxazin-3(4H)-one Derivatives Possessing Thrombin Inhibitory and Fibrinogen Receptor Antagonistic Activities

  摘要：

  A novel class of potential antithrombotic compounds with moderate thrombin inhibitory and fibrinogen receptor antagonistic activity is described. Combination of anticoagulant and antiaggregatory activity in the same molecular entity is presented as a new promising approach in the search for novel antithrombotic agents.

  DOI：

  10.1021/jm048984g

文献信息

• [EN] ANTITHROMBOTIC COMPOUNDS WITH DUAL FUNCTION<br/>[FR] COMPOSES ANTITHROMBOTIQUES A FONCTION DUALE
  申请人：UNIV LJUBLJANA

  公开号：WO2005051934A1

  公开（公告）日：2005-06-09

  The present invention comprises compounds of the general formula (I) : and pharmaceutically acceptable salts thereof, wherein the substituents have in the description specified meaning. The compounds are used as antithrombotic agents possessing inhibitory activity on platelet aggregation and simultaneous thrombin and/or factor Xa inhibititory activity.

  本发明包括一般式(I)的化合物及其药学上可接受的盐，其中取代基具有描述中指定的含义。这些化合物被用作抗血栓药物，具有抑制血小板聚集和同时抑制凝血酶和/或因子Xa的活性。
• Toward a Novel Class of Antithrombotic Compounds with Dual Function. Discovery of 1,4-Benzoxazin-3(4<i>H</i>)-one Derivatives Possessing Thrombin Inhibitory and Fibrinogen Receptor Antagonistic Activities
  作者：Petra Štefanič Anderluh、Marko Anderluh、Janez Ilaš、Janez Mravljak、Marija Sollner Dolenc、Mojca Stegnar、Danijel Kikelj

  DOI：10.1021/jm048984g

  日期：2005.5.1

  A novel class of potential antithrombotic compounds with moderate thrombin inhibitory and fibrinogen receptor antagonistic activity is described. Combination of anticoagulant and antiaggregatory activity in the same molecular entity is presented as a new promising approach in the search for novel antithrombotic agents.