2-(3-fluoro-2-formylphenoxy)-5-methoxybenzoic acid | 622849-26-7

• 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-(3-fluoro-2-formylphenoxy)-5-methoxybenzoic acid
• CAS: 622849-26-7
• 化学式: C₁₅H₁₁FO₅
• 分子量: 290.248
• InChiKey: ZOWTZBAWVGQOSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.14
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-(3-fluoro-2-formylphenoxy)-5-methoxybenzoic acid 、 N-(4-Amino-benzyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide 在 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 生成 2-{3-Fluoro-2-[(4-{[2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-methyl}-phenylamino)-methyl]-phenoxy}-5-methoxy-benzoic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3
• 作为产物：
  描述：

  5-甲氧基水杨酸甲酯 在 lithium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 16.0h， 生成 2-(3-fluoro-2-formylphenoxy)-5-methoxybenzoic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3