4-(2-Aminoethyl)-2-(4-methylphenyl)phenol | 1019989-93-5

• 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: 4-(2-Aminoethyl)-2-(4-methylphenyl)phenol
• CAS: 1019989-93-5
• 化学式: C₁₅H₁₇NO
• 分子量: 227.306
• InChiKey: BENJIQGGVQKYHO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(2-Aminoethyl)-2-(4-methylphenyl)phenol 在 chloroamine-T 、 sodium iodide 作用下， 以 二甲基亚砜 为溶剂， 反应 2.0h， 以12.6 g的产率得到N-叔-丁氧羰基3-碘酪胺
  参考文献：
  名称：

  Tyramine fragment binding to BACE-1

  摘要：

  Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.032
• 作为产物：
  描述：

  [2-(6-hydroxy-4'-methyl-biphen-3-yl)-ethyl]-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-(2-Aminoethyl)-2-(4-methylphenyl)phenol
  参考文献：
  名称：

  Tyramine fragment binding to BACE-1

  摘要：

  Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.032

文献信息

• Tyramine fragment binding to BACE-1
  作者：Andreas Kuglstatter、Martin Stahl、Jens-Uwe Peters、Walter Huber、Martine Stihle、Daniel Schlatter、Jörg Benz、Armin Ruf、Doris Roth、Thilo Enderle、Michael Hennig

  DOI：10.1016/j.bmcl.2008.01.032

  日期：2008.2

  Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads. (c) 2008 Elsevier Ltd. All rights reserved.