2-[(7-氯喹啉-4-基)硫代]乙酰肼 | 306935-50-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 2-[(7-氯喹啉-4-基)硫代]乙酰肼
• 英文名称: 2-[(7-Chloroquinolin-4-yl)thio]acetohydrazide
• 英文别名: 2-(7-chloroquinolin-4-yl)sulfanylacetohydrazide
• CAS: 306935-50-2
• 化学式: C₁₁H₁₀ClN₃OS
• mdl: MFCD02180374
• 分子量: 267.739
• InChiKey: CSWAIRKDKKYBDU-UHFFFAOYSA-N

物化性质

• 熔点：
  213 °C
• 沸点：
  529.6±40.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  93.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn,Xi
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2933499090

反应信息

• 作为反应物：
  描述：

  2-[(7-氯喹啉-4-基)硫代]乙酰肼 、 3,4,5-三甲氧基苯甲醛 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 生成 2-(7-chloroquinolin-4-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
  参考文献：
  名称：

  N-Acylhydrazones as inhibitors of PDE10A

  摘要：

  Cyclic nucleotide phosphodiesterases (PDEs) are represented by a large superfamily of enzymes. A series of hydrazone-based inhibitors was synthesized and shown to be novel, potent, and selective against PDE10A. Optimized compounds of this class were efficacious in animal models of schizophrenia and may be useful for the treatment of this disease. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.100
• 作为产物：
  描述：

  7-氯-4-羟基喹啉 在 劳森试剂 、 potassium carbonate 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[(7-氯喹啉-4-基)硫代]乙酰肼
  参考文献：
  名称：

  N-Acylhydrazones as inhibitors of PDE10A

  摘要：

  Cyclic nucleotide phosphodiesterases (PDEs) are represented by a large superfamily of enzymes. A series of hydrazone-based inhibitors was synthesized and shown to be novel, potent, and selective against PDE10A. Optimized compounds of this class were efficacious in animal models of schizophrenia and may be useful for the treatment of this disease. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.100

文献信息

• N-Acylhydrazones as inhibitors of PDE10A
  作者：Jennifer L. Gage、Rene Onrust、Derek Johnston、Andrew Osnowski、Wendy MacDonald、Lee Mitchell、László Ürögdi、Alex Rohde、Kevin Harbol、Sasha Gragerov、György Dormán、Tom Wheeler、Vince Florio、Neil S. Cutshall

  DOI：10.1016/j.bmcl.2011.05.100

  日期：2011.7

  Cyclic nucleotide phosphodiesterases (PDEs) are represented by a large superfamily of enzymes. A series of hydrazone-based inhibitors was synthesized and shown to be novel, potent, and selective against PDE10A. Optimized compounds of this class were efficacious in animal models of schizophrenia and may be useful for the treatment of this disease. (C) 2011 Elsevier Ltd. All rights reserved.