9-iodo-1-(4-methoxybenzyl)-3-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinolin-2-one | 332359-30-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 9-iodo-1-(4-methoxybenzyl)-3-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinolin-2-one
• 英文别名: 9-Iodo-1-[(4-methoxyphenyl)methyl]-3-methyl-3,4,5,6-tetrahydrobenzo[h]quinolin-2-one
• CAS: 332359-30-5
• 化学式: C₂₂H₂₂INO₂
• 分子量: 459.327
• InChiKey: OTMVKRZQYVJNSL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  9-iodo-1-(4-methoxybenzyl)-3-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinolin-2-one 在 palladium on activated charcoal 、 copper(l) iodide 氢气 、 sodium hydride 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 20.0 ℃ 、100.0 kPa 条件下， 生成 2-(1-(4-methoxybenzyl)-3-methyl-2-oxo-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinolin-9-yl)malonic acid diethyl ester
  参考文献：
  名称：

  Synthesis of a heterocyclic receptor for carboxylic acids

  摘要：

  The synthesis of a tricyclic receptor having a bowl shape and three binding points for carboxylic acids has been achieved starting from readily available 1-tetralone derivatives. This host possesses a six-membered lactam moiety and a carboxamide at the end of a flexible arm. The association constant with benzoic acid and the stoichiometry of the complex have been determined using H-1 NMR dilution experiments. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)01934-1
• 作为产物：
  描述：

  7-溴-3,4-二氢萘-1(2H)-酮 在 氢氧化钾 、 正丁基锂 、 正硅酸甲酯 、 叔丁基锂 、 cesium fluoride 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 8.5h， 生成 9-iodo-1-(4-methoxybenzyl)-3-methyl-3,4,5,6-tetrahydro-1H-benzo[h]quinolin-2-one
  参考文献：
  名称：

  Synthesis and study of a heterocyclic receptor designed for carboxylic acids

  摘要：

  The synthesis of a tricyclic receptor having a bowl shape and three binding points for carboxylic acids has been achieved starting from readily available 1-tetralone derivatives according to two different methods. This host possesses a six-membered lactam moiety and a carboxamide at the end of a flexible arm. Association constant with benzoic acid and stoichiometry of the complex have been determined using H-1 NMR dilution experiments. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2004.03.045