Benzenepropanoic acid, 4-chloro-2-methoxy- | 1261557-84-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: Benzenepropanoic acid, 4-chloro-2-methoxy-
• 英文别名: 3-(4-chloro-2-methoxyphenyl)propanoic acid
• CAS: 1261557-84-9
• 化学式: C₁₀H₁₁ClO₃
• 分子量: 214.649
• InChiKey: HHNISISRUJWOAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(bis[tert-butoxycarbonyl]amino)-6-amino-2-methylquinoline 、 Benzenepropanoic acid, 4-chloro-2-methoxy- 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 N-(4-amino-2-methylquinolin-6-yl)-3-(4-chloro-2-methoxyphenyl)propionamide trifluoroacetate
  参考文献：
  名称：

  Small molecule inhibitors of anthrax lethal factor toxin

  摘要：

  This manuscript describes the preparation of new small molecule inhibitors of Bacillus anthracis lethal factor. Our starting point was the symmetrical, bis-quinolinyl compound 1 (NSC 12155). Optimization of one half of this molecule led to new LF inhibitors that were desymmetrized to afford more drug-like compounds. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.11.009
• 作为产物：
  描述：

  4-氯-2-甲氧基苯甲醛 在 5% rhodium on activated aluminium oxide 、 potassium tert-butylate 、 氢气 、 potassium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 60.0 ℃ 、137.9 kPa 条件下， 反应 19.25h， 生成 Benzenepropanoic acid, 4-chloro-2-methoxy-
  参考文献：
  名称：

  Small molecule inhibitors of anthrax lethal factor toxin

  摘要：

  This manuscript describes the preparation of new small molecule inhibitors of Bacillus anthracis lethal factor. Our starting point was the symmetrical, bis-quinolinyl compound 1 (NSC 12155). Optimization of one half of this molecule led to new LF inhibitors that were desymmetrized to afford more drug-like compounds. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.11.009

文献信息

• Small molecule inhibitors of anthrax lethal factor toxin
  作者：John D. Williams、Atiyya R. Khan、Steven C. Cardinale、Michelle M. Butler、Terry L. Bowlin、Norton P. Peet

  DOI：10.1016/j.bmc.2013.11.009

  日期：2014.1

  This manuscript describes the preparation of new small molecule inhibitors of Bacillus anthracis lethal factor. Our starting point was the symmetrical, bis-quinolinyl compound 1 (NSC 12155). Optimization of one half of this molecule led to new LF inhibitors that were desymmetrized to afford more drug-like compounds. (C) 2013 Elsevier Ltd. All rights reserved.