3-(2-Bromo-1-hydroxyethyl)benzonitrile | 1551723-92-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(2-Bromo-1-hydroxyethyl)benzonitrile
• CAS: 1551723-92-2
• 化学式: C₉H₈BrNO
• 分子量: 226.073
• InChiKey: ZJWCPKHXEJPVQP-UHFFFAOYSA-N

物化性质

• 沸点：
  327.2±32.0 °C(Predicted)
• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(2-Bromo-1-hydroxyethyl)benzonitrile 在 氨 作用下， 以 水 为溶剂， 反应 12.0h， 生成 3-(2-氨基-1-羟基乙基)苯甲腈
  参考文献：
  名称：

  1-Aryl-2-((6-aryl)pyrimidin-4-yl)amino)ethanols as competitive inhibitors of fatty acid amide hydrolase

  摘要：

  A series of 1-aryl-2-(((6-aryl)pyrimidin-4-yl)amino)ethanols have been found to be competitive inhibitors of fatty acid amide hydrolase (FAAH). One member of this class, JNJ-40413269, was found to have excellent pharmacokinetic properties, demonstrated robust central target engagement, and was efficacious in a rat model of neuropathic pain. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.064
• 作为产物：
  描述：

  3-(2-溴乙酰基)苯甲腈 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成 3-(2-Bromo-1-hydroxyethyl)benzonitrile
  参考文献：
  名称：

  1-Aryl-2-((6-aryl)pyrimidin-4-yl)amino)ethanols as competitive inhibitors of fatty acid amide hydrolase

  摘要：

  A series of 1-aryl-2-(((6-aryl)pyrimidin-4-yl)amino)ethanols have been found to be competitive inhibitors of fatty acid amide hydrolase (FAAH). One member of this class, JNJ-40413269, was found to have excellent pharmacokinetic properties, demonstrated robust central target engagement, and was efficacious in a rat model of neuropathic pain. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.064

文献信息

• 1-Aryl-2-((6-aryl)pyrimidin-4-yl)amino)ethanols as competitive inhibitors of fatty acid amide hydrolase
  作者：John M. Keith、Natalie Hawryluk、Richard L. Apodaca、Allison Chambers、Joan M. Pierce、Mark Seierstad、James A. Palmer、Michael Webb、Mark J. Karbarz、Brian P. Scott、Sandy J. Wilson、Lin Luo、Michelle L. Wennerholm、Leon Chang、Michele Rizzolio、Sandra R. Chaplan、J. Guy Breitenbucher

  DOI：10.1016/j.bmcl.2014.01.064

  日期：2014.3

  A series of 1-aryl-2-(((6-aryl)pyrimidin-4-yl)amino)ethanols have been found to be competitive inhibitors of fatty acid amide hydrolase (FAAH). One member of this class, JNJ-40413269, was found to have excellent pharmacokinetic properties, demonstrated robust central target engagement, and was efficacious in a rat model of neuropathic pain. (C) 2014 Elsevier Ltd. All rights reserved.