4-bromo allyloxyphenol | 71186-71-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-bromo allyloxyphenol
• 英文别名: 2-Allyloxy-4-bromphenol；4-Bromo-2-prop-2-enoxyphenol
• CAS: 71186-71-5
• 化学式: C₉H₉BrO₂
• 分子量: 229.073
• InChiKey: FGNFQGVOBNKGTJ-UHFFFAOYSA-N

物化性质

• 沸点：
  290.7±25.0 °C(Predicted)
• 密度：
  1.466±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-bromo allyloxyphenol 在 [(IMesH₂)(PCy₃)Cl₂Ru=CHPh] potassium tert-butylate 、 potassium carbonate 作用下， 以 二氯甲烷 、 二甲基亚砜 、 丙酮 、 苯 为溶剂， 反应 22.0h， 生成 7-Bromo-2H-benzo[b][1,4]dioxepine
  参考文献：
  名称：

  Synthesis of 2H-1,5-benzodioxepin and 2,5-dihydro-1,6-benzodioxocin derivatives via ring-closing metathesis reaction

  摘要：

  The synthesis of various 2H-1,5-benzodioxepin and 2,5-dihydro-1,6-benzodioxocin derivatives is described. The key step involves the construction of seven- and eight-membered rings via ring-closing metathesis reaction. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.01.125
• 作为产物：
  描述：

  1-(2-(allyloxy)-4-bromophenyl)ethanone 生成 4-bromo allyloxyphenol
  参考文献：
  名称：

  Metabolism of .beta.-adrenergic antagonists. Evidence for an arene oxide-NIH shift pathway in the aromatic hydroxylation of oxprenolol

  摘要：

  The metabolic hydroxylation of 4'-deuteriooxprenolol [1-(isopropylamino)-3-[2'-(allyloxy)-4'-deuteriophenoxy]-2-propanol] prepared from the 4'-bromo compound was examined in the rat (in vivo). GC-MS analysis of the 4'-and 5'-hydroxyoxprenolol obtained showed 65% retention of deuterium in each of the metabolites. The results indicate that an arene oxide-NIH shift pathway is operative in these hydroxylation processes. The equal magnitude of deuterium retention is supportive of a 4',5'-arene oxide as a major contributor to their formation.

  DOI：

  10.1021/jm00195a015

文献信息

• Arylthiazolidinedione derivatives
  申请人：Merck & Co., Inc.

  公开号：US20020037911A1

  公开（公告）日：2002-03-28

  Substituted 5-aryl-2,4-thiazolidinediones and oxazolidinediones are potent agonists of PPAR, and are therefore useful in the treatment, control or prevention of diabetes, hyperglycemia, hyperlipidemia (including hypercholesterolemia and hypertriglyceridemia), atherosclerosis, obesity, vascular restenosis, and other PPAR &agr; and/or &ggr; mediated diseases, disorders and conditions.

  取代5-芳基-2,4-噻唑烷二酮和噁唑烷二酮是PPAR的有效激动剂，因此在治疗、控制或预防糖尿病、高血糖、高脂血症（包括高胆固醇血症和高甘油三酯血症）、动脉粥样硬化、肥胖、血管再狭窄和其他PPARα和/或γ介导的疾病、疾病和情况中非常有用。
• Substituted 2,3-Dihydrobenzofuranyl Compounds And Uses Thereof
  申请人：KARYOPHARM THERAPEUTICS INC.

  公开号：US20160221994A1

  公开（公告）日：2016-08-04

  The invention generally relates to substituted 2,3-dihydrobenzofuranyl compounds, and more particularly to a compound represented by Structural Formula (I), or a pharmaceutically acceptable salt thereof, wherein the variables are as defined and described herein. The invention also includes the synthesis and use of a compound of Structural Formula (I), or a pharmaceutically acceptable salt or composition thereof, e.g., in the treatment of cancer (e.g., mantle cell lymphoma), and other diseases and disorders.

  本发明通常涉及取代的2,3-二氢苯并呋喃基化合物，更具体地涉及由结构式（I）表示的化合物，或其药学上可接受的盐，在此变量的定义和描述中。本发明还包括合成和使用结构式（I）的化合物，或其药学上可接受的盐或组合物，例如在治疗癌症（例如曼托细胞淋巴瘤）和其他疾病和障碍中。
• Metabolism of .beta.-adrenergic antagonists. Evidence for an arene oxide-NIH shift pathway in the aromatic hydroxylation of oxprenolol
  作者：Wendel L. Nelson、Terrence R. Burke

  DOI：10.1021/jm00195a015

  日期：1979.9

  The metabolic hydroxylation of 4'-deuteriooxprenolol [1-(isopropylamino)-3-[2'-(allyloxy)-4'-deuteriophenoxy]-2-propanol] prepared from the 4'-bromo compound was examined in the rat (in vivo). GC-MS analysis of the 4'-and 5'-hydroxyoxprenolol obtained showed 65% retention of deuterium in each of the metabolites. The results indicate that an arene oxide-NIH shift pathway is operative in these hydroxylation processes. The equal magnitude of deuterium retention is supportive of a 4',5'-arene oxide as a major contributor to their formation.
• ARYLTHIAZOLIDINEDIONE AND ARYLOXAZOLIDINEDIONE DERIVATIVES
  申请人：Merck & Co., Inc.

  公开号：EP1194147A1

  公开（公告）日：2002-04-10
• EP1194147A4
  申请人：——

  公开号：EP1194147A4

  公开（公告）日：2002-10-09