4,6-二氨基-2-氧代-1,2-二氢-3-吡啶甲腈 | 102827-31-6

• 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
• 中文名称: 4,6-二氨基-2-氧代-1,2-二氢-3-吡啶甲腈
• 英文名称: 4,6-Diamino-2(1H)-pyridon-3-carbonitril
• 英文别名: 3-cyano-4,6-diamino-2-pyridone；4,6-diamino-2(1H)-pyridone-3-carbonitrile；4,6-diamino-2-oxo-1H-pyridine-3-carbonitrile
• CAS: 102827-31-6
• 化学式: C₆H₆N₄O
• 分子量: 150.14
• InChiKey: AKFMXCDAWQUFLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  苯胺 、 4,6-二氨基-2-氧代-1,2-二氢-3-吡啶甲腈 在 盐酸 、 sodium nitrite 作用下， 生成 4,6-Diamino-5-phenylazo-2(1H)-pyridon-3-carbonitril
  参考文献：
  名称：

  Etherspaltung an Pyridinen mit ungew�hnlichem Halogenierungsverlauf zu isomeren Diamino-pyridon-carbonitrilen und ihre Verwendung als Kupplungskomponenten

  摘要：

  DOI：

  10.1007/bf00811253
• 作为产物：
  描述：

  4,6-二氨基-2-溴烟腈 在 sodium hydroxide 、 potassium tert-butylate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 4,6-二氨基-2-氧代-1,2-二氢-3-吡啶甲腈
  参考文献：
  名称：

  The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis

  摘要：

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.

  DOI：

  10.1021/jo990719t

文献信息

• JUNEK, H.;URAY, G.;KOTZENT, A.;KASTNER, G., MONATSH. CHEM., 1985, 116, N 10, 1199-1208
  作者：JUNEK, H.、URAY, G.、KOTZENT, A.、KASTNER, G.

  DOI：——

  日期：——
• The G−C DNA Base Hybrid:  Synthesis, Self-Organization and Structural Analysis
  作者：Mark Mascal、Nicholas M. Hext、Ralf Warmuth、James R. Arnall-Culliford、Madeleine H. Moore、Johan P. Turkenburg

  DOI：10.1021/jo990719t

  日期：1999.11.1

  The guanine-cytosine base hybrid 1 is synthesized in five steps from the malononitrile dimer. One face of the molecule possesses the cytosine AAD hydrogen bonding code and the other the guanine DDA code. The expression of this information leads to the self-organization of six molecules of 1 into a hexagonal supermacrocycle in the solid state through the formation of 18 strong hydrogen bonds. This is the first structurally characterized example of a synthetic hexagonal assembly where the molecular program is unambiguous and all of the information required for exclusive rosette formation is contained within hydrogen bonding codes. 1 crystallizes in the very rare, high-symmetry cubic space group , with 96 molecules in the unit cell. The crystal is highly solvated and only ca. 35% occupied by molecules of 1, with a criss-crossed network of channel voids generated by the overlapping of 1(6) hexamers.
• Etherspaltung an Pyridinen mit ungew�hnlichem Halogenierungsverlauf zu isomeren Diamino-pyridon-carbonitrilen und ihre Verwendung als Kupplungskomponenten
  作者：Hans Junek、Georg Uray、Anna Kotzent、Gabriele Kastner

  DOI：10.1007/bf00811253

  日期：1985.10