5,7-Dibromo-6-(3-isopropyl-4-methoxy-phenoxy)-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester | 880874-65-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5,7-Dibromo-6-(3-isopropyl-4-methoxy-phenoxy)-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester
• CAS: 880874-65-7
• 化学式: C₂₂H₂₁Br₂NO₅
• 分子量: 539.22
• InChiKey: XDDWKTTUHHSYPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.15
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  77.62
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5,7-Dibromo-6-(3-isopropyl-4-methoxy-phenoxy)-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 5,7-Dibromo-6-(4-hydroxy-3-isopropyl-phenoxy)-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid
  参考文献：
  名称：

  Thyroid receptor ligands. Part 5: Novel bicyclic agonist ligands selective for the thyroid hormone receptor β

  摘要：

  Based on the examination of the crystal structure of rat TR beta complexed with 3,5,3'-triiodo-L-thyronine (2) a novel TR beta-selective indole derivative 6b was prepared and tested in vitro. This compound was found to be 14 times selective for TR beta over TR alpha in binding and its beta-selectivity could be rationalized through the comparison of the X-ray crystallographic structures of 6b complexed with TR alpha and TR beta. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.077
• 作为产物：
  描述：

  3,5-dibromo-4-(3-isopropyl-4-methoxyphenoxy)aniline 在 PPA 作用下， 以 甲醇 为溶剂， 生成 5,7-Dibromo-6-(3-isopropyl-4-methoxy-phenoxy)-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  Thyroid receptor ligands. Part 5: Novel bicyclic agonist ligands selective for the thyroid hormone receptor β

  摘要：

  Based on the examination of the crystal structure of rat TR beta complexed with 3,5,3'-triiodo-L-thyronine (2) a novel TR beta-selective indole derivative 6b was prepared and tested in vitro. This compound was found to be 14 times selective for TR beta over TR alpha in binding and its beta-selectivity could be rationalized through the comparison of the X-ray crystallographic structures of 6b complexed with TR alpha and TR beta. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.077