| 880874-71-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 880874-71-5
• 化学式: C₂₄H₂₆ClNO₄
• 分子量: 427.928
• InChiKey: QKFNARHMTNMPKG-UHFFFAOYSA-N

物化性质

• 沸点：
  537.1±50.0 °C(Predicted)
• 密度：
  1.187±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.61
• 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：
  0.33
• 拓扑面积：
  57.65
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 氢氧化钾 、 氢气 、 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 6-(4-Hydroxy-3-isopropylphenoxy)-5,7-dimethylquinoline-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：

  6-(3-Isopropyl-4-methoxy-phenoxy)-5,7-dimethyl-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid ethyl ester 在 三氯氧磷 作用下， 生成
  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