2-(2-Cyclopropylethylamino)-5-fluorobenzoic acid | 477932-69-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(2-Cyclopropylethylamino)-5-fluorobenzoic acid
• CAS: 477932-69-7
• 化学式: C₁₂H₁₄FNO₂
• 分子量: 223.247
• InChiKey: IQGYKSIKUJGBTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  三光气 、 2-(2-Cyclopropylethylamino)-5-fluorobenzoic acid 在 potassium carbonate 作用下， 以 乙酸乙酯 为溶剂， 生成 1-(2-环丙基乙基) -6-氟-2H-3,1-苯并噁嗪-2,4-二酮
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

  摘要：

  The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.119
• 作为产物：
  描述：

  2-溴-5-氟苯甲酸 、 环丙烷乙胺盐酸盐 在 potassium carbonate 、 copper(ll) bromide 作用下， 以 四氢呋喃 为溶剂， 生成 2-(2-Cyclopropylethylamino)-5-fluorobenzoic acid
  参考文献：
  名称：

  Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

  摘要：

  The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.119

文献信息

• [EN] NOVEL ANTI-INFECTIVES<br/>[FR] NOUVEAUX ANTI-INFECTIEUX
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2002098424A1

  公开（公告）日：2002-12-12

  Compounds useful as HCV anti-infectives having the formula: wherein the formula variables are as defined herein, are disclosed. Also disclosed are methods of making and using the same.

  本发明揭示了具有以下式的HCV抗感染剂有用的化合物：其中，公式变量如本文所定义。同时还揭示了制备和使用该化合物的方法。
• Novel anti-infectives
  申请人：——

  公开号：US20040147739A1

  公开（公告）日：2004-07-29

  Compounds useful as HCV anti-infectives having the formula: wherein the formula variables are as defined herein, are disclosed. Also disclosed are methods of making and using the same.

  本文披露了具有以下公式的HCV抗感染剂有用的化合物：其中公式变量如本文所定义。同时，还披露了制备和使用这些化合物的方法。
• EP1401443A4
  申请人：——

  公开号：EP1401443A4

  公开（公告）日：2005-10-26
• NOVEL ANTI-INFECTIVES
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1401443A1

  公开（公告）日：2004-03-31