1-(2,6-dichloro-4-hydroxyphenyl)-1,3-dihydro[4,5,6,7-2H4]indol-2-one | 254762-26-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-(2,6-dichloro-4-hydroxyphenyl)-1,3-dihydro[4,5,6,7-2H4]indol-2-one
• 英文别名: 1-(2,6-Dichloro-4-hydroxyphenyl)-1,3-dihydro-2H-indol-2-one-d4；4,5,6,7-tetradeuterio-1-(2,6-dichloro-4-hydroxyphenyl)-3H-indol-2-one
• CAS: 254762-26-0
• 化学式: C₁₄H₉Cl₂NO₂
• 分子量: 298.105
• InChiKey: QZGDFRBQDMINQA-RHQRLBAQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2,6-dichloro-4-hydroxyphenyl)-1,3-dihydro[4,5,6,7-2H4]indol-2-one 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 11.5h， 以72%的产率得到4’-羟基双氯芬酸-D4
  参考文献：
  名称：

  Synthesis of deuterium labelled 4′-hydroxydiclofenac

  摘要：

  Diclofenac is a potentially useful substrate for the study of drug-drug interactions caused by modulation of the activity of specific isoforms of cytochrome P450. The synthesis of a deuterium labelled version of its principal human metabolite, 4'-hydroxydiclofenac, for use as an internal standard in LC-MLS-NS studies, is described.

  DOI：

  10.1002/(sici)1099-1344(199911)42:11<1075::aid-jlcr263>3.0.co;2-a
• 作为产物：
  描述：

  氘代溴苯 在 铜 三氯化铝 、 potassium carbonate 作用下， 反应 21.25h， 生成 1-(2,6-dichloro-4-hydroxyphenyl)-1,3-dihydro[4,5,6,7-2H4]indol-2-one
  参考文献：
  名称：

  Synthesis of deuterium labelled 4′-hydroxydiclofenac

  摘要：

  Diclofenac is a potentially useful substrate for the study of drug-drug interactions caused by modulation of the activity of specific isoforms of cytochrome P450. The synthesis of a deuterium labelled version of its principal human metabolite, 4'-hydroxydiclofenac, for use as an internal standard in LC-MLS-NS studies, is described.

  DOI：

  10.1002/(sici)1099-1344(199911)42:11<1075::aid-jlcr263>3.0.co;2-a

文献信息

• Synthesis of deuterium labelled 4′-hydroxydiclofenac
  作者：Ian Waterhouse

  DOI：10.1002/(sici)1099-1344(199911)42:11<1075::aid-jlcr263>3.0.co;2-a

  日期：1999.11

  Diclofenac is a potentially useful substrate for the study of drug-drug interactions caused by modulation of the activity of specific isoforms of cytochrome P450. The synthesis of a deuterium labelled version of its principal human metabolite, 4'-hydroxydiclofenac, for use as an internal standard in LC-MLS-NS studies, is described.