2-[(2,6-dichloro-3-nitrophenyl)methyl]isoindole-1,3-dione | 761448-10-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2-[(2,6-dichloro-3-nitrophenyl)methyl]isoindole-1,3-dione
• CAS: 761448-10-6
• 化学式: C₁₅H₈Cl₂N₂O₄
• 分子量: 351.146
• InChiKey: WJNVAZMZQMVOTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  80.52
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-[(2,6-dichloro-3-nitrophenyl)methyl]isoindole-1,3-dione 在 sodium hydroxide 、 18-冠醚-6 、 一水合肼 作用下， 以 乙醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 (6-Chloro-2-hydroxy-3-nitro-benzyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Discovery of potent and orally bioavailable N,N′-diarylurea antagonists for the CXCR2 chemokine receptor

  摘要：

  A series of 3-substituted N,N'-diarylureas was prepared and the structure-activity relationship relative to CXCR2 receptor affinity as well as their pharmacokinetic properties were examined. In vitro microsomal metabolism studies indicated that the lower clearance rates of the 3-sulfonamido-substituted compounds were most likely due to the suppression of glucuronidation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.097
• 作为产物：
  描述：

  2,6-二氯苄基溴 在 硫酸 、 硝酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[(2,6-dichloro-3-nitrophenyl)methyl]isoindole-1,3-dione
  参考文献：
  名称：

  Discovery of potent and orally bioavailable N,N′-diarylurea antagonists for the CXCR2 chemokine receptor

  摘要：

  A series of 3-substituted N,N'-diarylureas was prepared and the structure-activity relationship relative to CXCR2 receptor affinity as well as their pharmacokinetic properties were examined. In vitro microsomal metabolism studies indicated that the lower clearance rates of the 3-sulfonamido-substituted compounds were most likely due to the suppression of glucuronidation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.06.097