1-溴-3-(3-甲基苯氧基)苯 | 67532-38-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-溴-3-(3-甲基苯氧基)苯
• 英文名称: Benzene, 1-bromo-3-(3-methylphenoxy)-
• 英文别名: 1-bromo-3-(3-methylphenoxy)benzene
• CAS: 67532-38-1
• 化学式: C₁₃H₁₁BrO
• 分子量: 263.134
• InChiKey: TZTCPBMQYZOXGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-溴-3-(3-甲基苯氧基)苯 在 platinum(IV) oxide palladium diacetate 、 potassium tert-butylate 、 氢气 、 三乙胺 、 三(邻甲基苯基)磷 作用下， 以 乙醇 、 乙腈 为溶剂， 25.0~100.0 ℃ 、206.84 kPa 条件下， 反应 34.0h， 生成 5-[[3-(3-methylphenoxy)phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
  参考文献：
  名称：

  Inhibition of Uridine Phosphorylase. Synthesis and Structure−Activity Relationships of Aryl-Substituted 1-((2-Hydroxyethoxy)methyl)-5-(3-phenoxybenzyl)uracil

  摘要：

  Structure-activity relationship studies on a series of 1-((2-hydroxyethoxy)methyl)-5-(3(substituted-phenoxy)benzyl)uracils as inhibitors of murine liver uridine phosphorylase have led to compounds with IC(50)s as low as 1.4 nM. The two most potent compounds, 10j (3-cyanophenoxy) and 11f (3-chlorophenoxy) were tested in vivo for effects on steady-state concentrations of circulating uridine in mice and rats. Both compounds were substantially more efficacious than BAU (5-benzylacyclouridine) both in vitro and in vivo.

  DOI：

  10.1021/jm960688j
• 作为产物：
  描述：

  间溴氟苯 、 间甲酚 在 sodium methylate 作用下， 生成 1-溴-3-(3-甲基苯氧基)苯
  参考文献：
  名称：

  Inhibition of Uridine Phosphorylase. Synthesis and Structure−Activity Relationships of Aryl-Substituted 1-((2-Hydroxyethoxy)methyl)-5-(3-phenoxybenzyl)uracil

  摘要：

  Structure-activity relationship studies on a series of 1-((2-hydroxyethoxy)methyl)-5-(3(substituted-phenoxy)benzyl)uracils as inhibitors of murine liver uridine phosphorylase have led to compounds with IC(50)s as low as 1.4 nM. The two most potent compounds, 10j (3-cyanophenoxy) and 11f (3-chlorophenoxy) were tested in vivo for effects on steady-state concentrations of circulating uridine in mice and rats. Both compounds were substantially more efficacious than BAU (5-benzylacyclouridine) both in vitro and in vivo.

  DOI：

  10.1021/jm960688j

文献信息

• Design and synthesis of oxadiazolidinediones as inhibitors of plasminogen activator inhibitor-1
  作者：Ariamala Gopalsamy、Scott L. Kincaid、John W. Ellingboe、Thomas M. Groeling、Thomas M. Antrilli、Girija Krishnamurthy、Ann Aulabaugh、Gregory S. Friedrichs、David L. Crandall

  DOI：10.1016/j.bmcl.2004.04.058

  日期：2004.7

  A novel series of PAI-1 inhibitors containing an oxadiazolidinedione moiety were identified by high through-put screening. Optimization of substituents by parallel synthesis and the iterative design toward understanding structure-activity relationship to improve potency are described. (C) 2004 Elsevier Ltd. All rights reserved.
• Inhibition of Uridine Phosphorylase. Synthesis and Structure−Activity Relationships of Aryl-Substituted 1-((2-Hydroxyethoxy)methyl)-5-(3-phenoxybenzyl)uracil
  作者：G. Faye Orr、David L. Musso、James L. Kelley、Suzanne S. Joyner、Stephen T. Davis、David P. Baccanari

  DOI：10.1021/jm960688j

  日期：1997.4.1

  Structure-activity relationship studies on a series of 1-((2-hydroxyethoxy)methyl)-5-(3(substituted-phenoxy)benzyl)uracils as inhibitors of murine liver uridine phosphorylase have led to compounds with IC(50)s as low as 1.4 nM. The two most potent compounds, 10j (3-cyanophenoxy) and 11f (3-chlorophenoxy) were tested in vivo for effects on steady-state concentrations of circulating uridine in mice and rats. Both compounds were substantially more efficacious than BAU (5-benzylacyclouridine) both in vitro and in vivo.