sec-Butyl-(2-chloro-3-nitro-pyridin-4-yl)-amine | 514206-38-3

• 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: sec-Butyl-(2-chloro-3-nitro-pyridin-4-yl)-amine
• 英文别名: N-butan-2-yl-2-chloro-3-nitropyridin-4-amine
• CAS: 514206-38-3
• 化学式: C₉H₁₂ClN₃O₂
• 分子量: 229.666
• InChiKey: QNZRIDOWZGZCBT-UHFFFAOYSA-N

物化性质

• 沸点：
  365.8±42.0 °C(Predicted)
• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  68.06
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  sec-Butyl-(2-chloro-3-nitro-pyridin-4-yl)-amine 在 bis-triphenylphosphine-palladium(II) chloride 、 barium dihydroxide 、 ammonium hydroxide 、 sodium sulfate 作用下， 以 1,4-二氧六环 、 乙二醇二甲醚 、 水 为溶剂， 生成 N⁴-sec-Butyl-2-(2-chloro-4-trifluoromethoxy-phenyl)-pyridine-3,4-diamine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8
• 作为产物：
  描述：

  4-sec-Butylamino-3-nitro-pyridin-2-ol 在 三氯氧磷 作用下， 生成 sec-Butyl-(2-chloro-3-nitro-pyridin-4-yl)-amine
  参考文献：
  名称：

  Imidazo[4,5-b]pyridines as corticotropin releasing factor receptor ligands

  摘要：

  A series of high affinity CRF receptor ligands with an imidazo[4,5-b]pyridine core is described. Individual analogues were synthesized and tested in a rat CRF receptor binding assay. The best compounds were further tested in the dog N-in-1 pharmaco-kinetic model to assess plasma levels at 1 mg/kg (po) and in the rat situational anxiety model to assess anxiolytic efficacy at 3 mg/kg (po). The structure-activity relationships for good receptor binding affinity are described herein. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00833-8