N,N-dimethylpyridin-4-amine;3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide | 143052-96-4

• 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: N,N-dimethylpyridin-4-amine;3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
• CAS: 143052-96-4
• 化学式: C₇H₁₀N₂*C₂₅H₂₃N₃O₆S
• 分子量: 615.71
• InChiKey: HMVXKRKAYRCEEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  44
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  148
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N,N-dimethylpyridin-4-amine;3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide 在 palladium on activated charcoal 、 氢气 、 sodium hydroxide 作用下， 生成 4-[(5-氨基-1-甲基-1H-吲哚-3-基)甲基]-3-甲氧基-N-[(2-甲基苯基)磺酰基]苯甲酰胺
  参考文献：
  名称：

  Investigation into the Acidification Process of Zafirluskast Nitroacid Leads to a Surprising Improvement in Product Quality

  摘要：

  An investigation into the acidification step of the zafirlukast nitroacid process was conducted by varying a range of parameters, including acid molarity, addition time, final pH, and temperature. A significant and unexpected improvement in product quality was achieved by using dilute rather than concentrated acid, independent of the final pH, and without a reduction in yield. The change to the dilute-acid process could be accommodated within the constraints of the existing registered process.

  DOI：

  10.1021/op049911+
• 作为产物：
  描述：

  3-戊烯-2-酮,3,4-二氟-,(3Z)-(9CI) 在 盐酸 、 氯化亚砜 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.33h， 生成 N,N-dimethylpyridin-4-amine;3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
  参考文献：
  名称：

  Investigation into the Acidification Process of Zafirluskast Nitroacid Leads to a Surprising Improvement in Product Quality

  摘要：

  An investigation into the acidification step of the zafirlukast nitroacid process was conducted by varying a range of parameters, including acid molarity, addition time, final pH, and temperature. A significant and unexpected improvement in product quality was achieved by using dilute rather than concentrated acid, independent of the final pH, and without a reduction in yield. The change to the dilute-acid process could be accommodated within the constraints of the existing registered process.

  DOI：

  10.1021/op049911+