4-Hydroxy-5-isopropyl-2-methoxybenzonitrile | 1145716-31-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4-Hydroxy-5-isopropyl-2-methoxybenzonitrile
• 英文别名: 4-hydroxy-2-methoxy-5-propan-2-ylbenzonitrile
• CAS: 1145716-31-9
• 化学式: C₁₁H₁₃NO₂
• 分子量: 191.23
• InChiKey: WTUMEFGJGDUKBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  53.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  碘乙腈 、 4-Hydroxy-5-isopropyl-2-methoxybenzonitrile 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Identification and SAR of novel diaminopyrimidines. Part 1: The discovery of RO-4, a dual P2X3/P2X2/3 antagonist for the treatment of pain

  摘要：

  P2X purinoceptors are ligand-gated ion channels whose endogenous ligand is ATP. Both the P2X(3) and P2X(2/3) receptor subtypes have been shown to play an important role in the regulation of sensory function and dual P2X(3)/P2X(2/3) antagonists offer significant potential for the treatment of pain. A high-throughput screen of the Roche compound collection resulted in the identification of a novel series of diaminopyrimidines; subsequent optimization resulted in the discovery of RO-4, a potent, selective and drug-like dual P2X(3)/P2X(2/3) antagonist. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.003

文献信息

• Identification and SAR of novel diaminopyrimidines. Part 1: The discovery of RO-4, a dual P2X3/P2X2/3 antagonist for the treatment of pain
  作者：David S. Carter、Muzaffar Alam、Haiying Cai、Michael P. Dillon、Anthony P.D.W. Ford、Joel R. Gever、Alam Jahangir、Clara Lin、Amy G. Moore、Paul J. Wagner、Yansheng Zhai

  DOI：10.1016/j.bmcl.2009.02.003

  日期：2009.3

  P2X purinoceptors are ligand-gated ion channels whose endogenous ligand is ATP. Both the P2X(3) and P2X(2/3) receptor subtypes have been shown to play an important role in the regulation of sensory function and dual P2X(3)/P2X(2/3) antagonists offer significant potential for the treatment of pain. A high-throughput screen of the Roche compound collection resulted in the identification of a novel series of diaminopyrimidines; subsequent optimization resulted in the discovery of RO-4, a potent, selective and drug-like dual P2X(3)/P2X(2/3) antagonist. (C) 2009 Elsevier Ltd. All rights reserved.