Methyl 2-(methyl-13C-amino)-6-(trifluoromethyl)-3-pyridinecarboxylate | 1194385-57-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Methyl 2-(methyl-13C-amino)-6-(trifluoromethyl)-3-pyridinecarboxylate
• 英文别名: methyl 2-((113C)methylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
• CAS: 1194385-57-3
• 化学式: C₉H₉F₃N₂O₂
• 分子量: 235.167
• InChiKey: ZIOAAXWBZVQIIT-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.93
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  51.22
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Methyl 2-(methyl-13C-amino)-6-(trifluoromethyl)-3-pyridinecarboxylate 、 氯甲酰乙酸乙酯 以 1,2-二氯乙烷 为溶剂， 反应 4.5h， 以0.9 g的产率得到
  参考文献：
  名称：

  Different Modes of Inhibitor Binding to Prolyl Hydroxylase by Combined Use of X-ray Crystallography and NMR Spectroscopy of Paramagnetic Complexes

  摘要：

  In aqueous solution, azaquinolone inhibitors bind to prolyl 4-hydroxylase in two different orientations, as first detected by (19)F spectroscopy. This contrasts with the crystallographic structure where only one orientation has been determined. Dissection of the metal binding properties of the enzyme allowed structures of both complexes to be obtained in solution from (19)F and (13)C dipolar shifts in a labeled ligand.

  DOI：

  10.1021/ja907933p
• 作为产物：
  描述：

  2-氯-6-(三氟甲基)烟酸甲酯 、 甲基胺-13C盐酸 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 17.0h， 生成 Methyl 2-(methyl-13C-amino)-6-(trifluoromethyl)-3-pyridinecarboxylate
  参考文献：
  名称：

  Different Modes of Inhibitor Binding to Prolyl Hydroxylase by Combined Use of X-ray Crystallography and NMR Spectroscopy of Paramagnetic Complexes

  摘要：

  In aqueous solution, azaquinolone inhibitors bind to prolyl 4-hydroxylase in two different orientations, as first detected by (19)F spectroscopy. This contrasts with the crystallographic structure where only one orientation has been determined. Dissection of the metal binding properties of the enzyme allowed structures of both complexes to be obtained in solution from (19)F and (13)C dipolar shifts in a labeled ligand.

  DOI：

  10.1021/ja907933p