3,5,6,7,8-pentadeuteroquinaldinic acid | 219959-27-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3,5,6,7,8-pentadeuteroquinaldinic acid
• 英文别名: 3,5,6,7,8-Pentadeuterioquinoline-2-carboxylic acid
• CAS: 219959-27-0
• 化学式: C₁₀H₇NO₂
• 分子量: 178.131
• InChiKey: LOAUVZALPPNFOQ-SNOLXCFTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5,6,7,8-pentadeuteroquinaldinic acid 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 saquinavir-D5
  参考文献：
  名称：

  The synthesis of labelled forms of saquinavir

  摘要：

  The development of the HIV-protease inhibitor, saquinavir (Ro 31-8959), required a range of analytical methods for the measurement of the parent drug and drug-related material in biological fluids. This paper describes the synthesis of 14-carbon and tritium labelled compounds used for in vivo and in vitro investigations of the absorption and disposition of saquinavir in animals and man. It also discusses the preparation of saquinavir labelled with deuterium and stable isotopes of carbon and nitrogen. These forms of the drug were needed for bioequivalence studies in which HPLC/MS/MS was employed for the measurement of plasma concentrations. Finally, the synthesis of a 125-iodine labelled tracer used in a radioimmunoassay for saquinavir is described.

  DOI：

  10.1002/(sici)1099-1344(199812)41:12<1103::aid-jlcr157>3.0.co;2-m
• 作为产物：
  描述：

  α,3,5,6,7,8-hexadeuteroquinaldine 在 硫酸 、 溴 、 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 6.25h， 生成 3,5,6,7,8-pentadeuteroquinaldinic acid
  参考文献：
  名称：

  The synthesis of labelled forms of saquinavir

  摘要：

  The development of the HIV-protease inhibitor, saquinavir (Ro 31-8959), required a range of analytical methods for the measurement of the parent drug and drug-related material in biological fluids. This paper describes the synthesis of 14-carbon and tritium labelled compounds used for in vivo and in vitro investigations of the absorption and disposition of saquinavir in animals and man. It also discusses the preparation of saquinavir labelled with deuterium and stable isotopes of carbon and nitrogen. These forms of the drug were needed for bioequivalence studies in which HPLC/MS/MS was employed for the measurement of plasma concentrations. Finally, the synthesis of a 125-iodine labelled tracer used in a radioimmunoassay for saquinavir is described.

  DOI：

  10.1002/(sici)1099-1344(199812)41:12<1103::aid-jlcr157>3.0.co;2-m

文献信息

• The synthesis of labelled forms of saquinavir
  作者：H. R. Wiltshire、K. J. Prior、J. Dhesi、F. Trach、M. Schlageter、H. Schönenberger

  DOI：10.1002/(sici)1099-1344(199812)41:12<1103::aid-jlcr157>3.0.co;2-m

  日期：1998.12

  The development of the HIV-protease inhibitor, saquinavir (Ro 31-8959), required a range of analytical methods for the measurement of the parent drug and drug-related material in biological fluids. This paper describes the synthesis of 14-carbon and tritium labelled compounds used for in vivo and in vitro investigations of the absorption and disposition of saquinavir in animals and man. It also discusses the preparation of saquinavir labelled with deuterium and stable isotopes of carbon and nitrogen. These forms of the drug were needed for bioequivalence studies in which HPLC/MS/MS was employed for the measurement of plasma concentrations. Finally, the synthesis of a 125-iodine labelled tracer used in a radioimmunoassay for saquinavir is described.