4-oxo-4-pyridin-4-yl-butyraldehyde | 259737-18-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-oxo-4-pyridin-4-yl-butyraldehyde
• 英文别名: 4-oxo-4-(pyridin-4-yl)butanal；4-Oxo-4-pyridin-4-ylbutanal；4-oxo-4-pyridin-4-ylbutanal
• CAS: 259737-18-3
• 化学式: C₉H₉NO₂
• 分子量: 163.176
• InChiKey: SVAHLBBGAVYSBN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  47
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-oxo-4-pyridin-4-yl-butyraldehyde 以 甲醇 、 丙酮 为溶剂， 反应 24.0h， 生成 4-(1-Ethyl-1H-pyrrol-2-yl)-1-methyl-pyridinium; iodide
  参考文献：
  名称：

  Synthesis and monoamine oxidase B substrate properties of 1-methyl-4-heteroaryl-1,2,3,6-tetrahydropyridines

  摘要：

  Six analogues of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine [MPTP, (1)] bearing various heteroaryl groups at C-4 were synthesized and examined for their monoamine oxidase B substrate properties. The C-4 substituents include the 1-ethylpyrrol-2-yl, 1-propylpyrrol-2-yl, 1-isopropylpyrrol-2-yl, 1-cyclopropylpyrrol-2-yl, 3-ethylfuran-2-yI and 3-ethylthien-2-yl groups. The results provide information concerning steric and polar interactions between the C-4 substituent and the active site of MAO-B that are transmitted to the position of oxidation at C-6 of the tetrahydropyridinyl moiety. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00225-4
• 作为产物：
  描述：

  N-甲氧基-n-甲基异烟酰胺 在 Amberlyst 15 、 magnesium 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 4-oxo-4-pyridin-4-yl-butyraldehyde
  参考文献：
  名称：

  NH vs. CH hydrogen bond formation in metal–organic anion receptors containing pyrrolylpyridine ligands

  摘要：

  关于一系列铂(II)四(吡咯基吡啶)盐的阴离子络合研究表明，CH–阴离子氢键在溶液和固态中配位阴离子客体时的重要性。

  DOI：

  10.1039/b510506d

文献信息

• Kruse, Chris G.; Bouw, Jan P.; Hes, Roelof van, Heterocycles, 1987, vol. 26, # 12, p. 3141 - 3151
  作者：Kruse, Chris G.、Bouw, Jan P.、Hes, Roelof van、Kuilen, Aalt van de、Hartog, Jack A. J. den

  DOI：——

  日期：——
• NH vs. CH hydrogen bond formation in metal–organic anion receptors containing pyrrolylpyridine ligands
  作者：Ismael El Drubi Vega、Philip A. Gale、Mark E. Light、Stephen J. Loeb

  DOI：10.1039/b510506d

  日期：——

  Anion complexation studies on a series of platinum(II) tetrakis(pyrrolylpyridine) salts demonstrate the importance of CH–anion hydrogen bonds in coordinating anionic guests in solution and the solid-state.

  关于一系列铂(II)四(吡咯基吡啶)盐的阴离子络合研究表明，CH–阴离子氢键在溶液和固态中配位阴离子客体时的重要性。
• Synthesis and monoamine oxidase B substrate properties of 1-methyl-4-heteroaryl-1,2,3,6-tetrahydropyridines
  作者：Jian Yu、Neal Castagnoli Jr

  DOI：10.1016/s0968-0896(99)00225-4

  日期：1999.12

  Six analogues of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine [MPTP, (1)] bearing various heteroaryl groups at C-4 were synthesized and examined for their monoamine oxidase B substrate properties. The C-4 substituents include the 1-ethylpyrrol-2-yl, 1-propylpyrrol-2-yl, 1-isopropylpyrrol-2-yl, 1-cyclopropylpyrrol-2-yl, 3-ethylfuran-2-yI and 3-ethylthien-2-yl groups. The results provide information concerning steric and polar interactions between the C-4 substituent and the active site of MAO-B that are transmitted to the position of oxidation at C-6 of the tetrahydropyridinyl moiety. (C) 1999 Elsevier Science Ltd. All rights reserved.