4-(噻唑-2-基氧基)苯甲酸甲酯 | 1189999-01-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-(噻唑-2-基氧基)苯甲酸甲酯
• 英文名称: Methyl 4-(2-Thiazolyloxy)benzolate
• 英文别名: methyl 4-(1,3-thiazol-2-yloxy)benzoate
• CAS: 1189999-01-6
• 化学式: C₁₁H₉NO₃S
• mdl: MFCD09753044
• 分子量: 235.263
• InChiKey: GTAGKPHKKIJCSI-UHFFFAOYSA-N

物化性质

• 沸点：
  362.4±44.0 °C(Predicted)
• 密度：
  1.302±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  76.7
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2934100090

反应信息

• 作为反应物：
  描述：

  4-(噻唑-2-基氧基)苯甲酸甲酯 在 二异丁基氢化铝 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 4-(Thiazol-2-yloxy)benzyl alcohol
  参考文献：
  名称：

  Heterobiaryl and heterobiaryl ether derived M5 positive allosteric modulators

  摘要：

  This Letter describes a chemical lead optimization campaign directed at VU0238429, the first M-5-preferring positive allosteric modulator (PAM), discovered through analog work around VU0119498, a pan G(q) mAChR M-1, M-3, M-5 PAM. An iterative parallel synthesis approach was employed to incorporate basic heterocycles to improve physiochemical properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.042
• 作为产物：
  描述：

  2-氯噻唑 、 对羟基苯甲酸甲酯 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-(噻唑-2-基氧基)苯甲酸甲酯
  参考文献：
  名称：

  Heterobiaryl and heterobiaryl ether derived M5 positive allosteric modulators

  摘要：

  This Letter describes a chemical lead optimization campaign directed at VU0238429, the first M-5-preferring positive allosteric modulator (PAM), discovered through analog work around VU0119498, a pan G(q) mAChR M-1, M-3, M-5 PAM. An iterative parallel synthesis approach was employed to incorporate basic heterocycles to improve physiochemical properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.042

文献信息

• Heterobiaryl and heterobiaryl ether derived M5 positive allosteric modulators
  作者：Thomas M. Bridges、J. Phillip Kennedy、Corey R. Hopkins、P. Jeffrey Conn、Craig W. Lindsley

  DOI：10.1016/j.bmcl.2010.08.042

  日期：2010.10

  This Letter describes a chemical lead optimization campaign directed at VU0238429, the first M-5-preferring positive allosteric modulator (PAM), discovered through analog work around VU0119498, a pan G(q) mAChR M-1, M-3, M-5 PAM. An iterative parallel synthesis approach was employed to incorporate basic heterocycles to improve physiochemical properties. (C) 2010 Elsevier Ltd. All rights reserved.