5-Chloro-3-(2,6-dichloro-4-hydroxyanilino)-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one | 1417449-99-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-Chloro-3-(2,6-dichloro-4-hydroxyanilino)-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one
• 英文别名: 5-chloro-3-(2,6-dichloro-4-hydroxyanilino)-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one
• CAS: 1417449-99-0
• 化学式: C₁₅H₁₆Cl₃N₃O₄
• 分子量: 408.669
• InChiKey: WOHQJQNIBKKNBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  83.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  溴氟甲烷 、 5-Chloro-3-(2,6-dichloro-4-hydroxyanilino)-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one 在 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 生成 5-Chloro-3-[2,6-dichloro-4-(fluoromethoxy)anilino]-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one
  参考文献：
  名称：

  [18F](R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethyl phenylamino)pyrazin-2(1H)-one: Introduction of N3-phenylpyrazinones as potential CRF-R1 PET imaging agents

  摘要：

  Based on a favorable balance between CRF-R1 affinity, lipophilicity and metabolic stability, compound 10 was evaluated for potential development as PET radioligand. Compound [F-18]10 was prepared with high radiochemical purity and showed promising binding properties in rat brain imaging experiments. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.112
• 作为产物：
  描述：

  3,5-dichloro-1-(1,3-dimethoxypropan-2-yl)pyrazin-2(1H)-one 在 sodium hexamethyldisilazane 、 三溴化硼 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 5-Chloro-3-(2,6-dichloro-4-hydroxyanilino)-1-(1,3-dimethoxypropan-2-yl)pyrazin-2-one
  参考文献：
  名称：

  [18F](R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4-(2-fluoroethoxy)-2,5-dimethyl phenylamino)pyrazin-2(1H)-one: Introduction of N3-phenylpyrazinones as potential CRF-R1 PET imaging agents

  摘要：

  Based on a favorable balance between CRF-R1 affinity, lipophilicity and metabolic stability, compound 10 was evaluated for potential development as PET radioligand. Compound [F-18]10 was prepared with high radiochemical purity and showed promising binding properties in rat brain imaging experiments. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.112