1-(3-chlorobenzyl)-3-nitropyridin-2(1H)-one | 727678-91-3

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1-(3-chlorobenzyl)-3-nitropyridin-2(1H)-one
• 英文别名: 1-[(3-chlorophenyl)methyl]-3-nitropyridin-2-one
• CAS: 727678-91-3
• 化学式: C₁₂H₉ClN₂O₃
• mdl: MFCD06013503
• 分子量: 264.668
• InChiKey: XONHIUOTCAGQSE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  66.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(3-chlorobenzyl)-3-nitropyridin-2(1H)-one 在 盐酸 、 tin(ll) chloride 作用下， 以 水 为溶剂， 生成 3-Amino-1-[(3-chlorophenyl)methyl]pyridin-2-one
  参考文献：
  名称：

  3-Urea-1-(phenylmethyl)-pyridones as novel, potent, and selective EP3 receptor antagonists

  摘要：

  A series of 3-urea-1-(phenylmethyl)-pyridones was discovered as novel EP3 antagonists via high-throughput screening and subsequent optimization. The synthesis, structure-activity relationships, and optimization of the initial hit that resulted in potent and selective EP3 receptor antagonists such as 11g are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.137
• 作为产物：
  描述：

  3-氯苄溴 、 2-羟基-3-硝基吡啶 在 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 0.08h， 生成 1-(3-chlorobenzyl)-3-nitropyridin-2(1H)-one
  参考文献：
  名称：

  3-Urea-1-(phenylmethyl)-pyridones as novel, potent, and selective EP3 receptor antagonists

  摘要：

  A series of 3-urea-1-(phenylmethyl)-pyridones was discovered as novel EP3 antagonists via high-throughput screening and subsequent optimization. The synthesis, structure-activity relationships, and optimization of the initial hit that resulted in potent and selective EP3 receptor antagonists such as 11g are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.137

文献信息

• 3-Urea-1-(phenylmethyl)-pyridones as novel, potent, and selective EP3 receptor antagonists
  作者：Yue H. Li、Pei-San Tseng、Karen A. Evans、Jon-Paul Jaworski、Dwight M. Morrow、Harvey E. Fries、Charlene W. Wu、Richard M. Edwards、Jian Jin

  DOI：10.1016/j.bmcl.2010.08.137

  日期：2010.11

  A series of 3-urea-1-(phenylmethyl)-pyridones was discovered as novel EP3 antagonists via high-throughput screening and subsequent optimization. The synthesis, structure-activity relationships, and optimization of the initial hit that resulted in potent and selective EP3 receptor antagonists such as 11g are described. (C) 2010 Elsevier Ltd. All rights reserved.