1-[(6-Chloropyridin-3-yl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid | 1193114-96-3

• 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
• 英文名称: 1-[(6-Chloropyridin-3-yl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
• CAS: 1193114-96-3
• 化学式: C₁₆H₁₀ClFN₂O₃
• 分子量: 332.718
• InChiKey: CFOMTPBOMRBSHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  70.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-[(6-Chloropyridin-3-yl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid 、 3-氨基苯硼酸 在 二(三叔丁基膦)钯 、 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 0.17h， 生成 1-[[6-(3-Aminophenyl)pyridin-3-yl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
  参考文献：
  名称：

  Pyridine containing M1 positive allosteric modulators with reduced plasma protein binding

  摘要：

  Incorporation of pyridines and diazines into the biphenyl region of quinolone carboxylic acid derived M-1 positive allosteric modulators was investigated as a means of lowering plasma protein binding to enhance CNS exposure. (C) 2009 Elsevier Ltd. All rights reserved. Increased

  DOI：

  10.1016/j.bmcl.2009.11.059
• 作为产物：
  描述：

  ethyl 1-((6-chloropyridin-3-yl)methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate 在 lithium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 生成 1-[(6-Chloropyridin-3-yl)methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
  参考文献：
  名称：

  Pyridine containing M1 positive allosteric modulators with reduced plasma protein binding

  摘要：

  Incorporation of pyridines and diazines into the biphenyl region of quinolone carboxylic acid derived M-1 positive allosteric modulators was investigated as a means of lowering plasma protein binding to enhance CNS exposure. (C) 2009 Elsevier Ltd. All rights reserved. Increased

  DOI：

  10.1016/j.bmcl.2009.11.059

文献信息

• Pyridine containing M1 positive allosteric modulators with reduced plasma protein binding
  作者：Scott D. Kuduk、Christina N. Di Marco、Victoria Cofre、Daniel R. Pitts、William J. Ray、Lei Ma、Marion Wittmann、Matthew Seager、Kenneth Koeplinger、Chuck D. Thompson、George D. Hartman、Mark T. Bilodeau

  DOI：10.1016/j.bmcl.2009.11.059

  日期：2010.1

  Incorporation of pyridines and diazines into the biphenyl region of quinolone carboxylic acid derived M-1 positive allosteric modulators was investigated as a means of lowering plasma protein binding to enhance CNS exposure. (C) 2009 Elsevier Ltd. All rights reserved. Increased