1,4-bis(4-methylphenyl)-2H-cyclopenta[d]pyridazine | 1300734-98-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 1,4-bis(4-methylphenyl)-2H-cyclopenta[d]pyridazine
• CAS: 1300734-98-8
• 化学式: C₂₁H₁₈N₂
• 分子量: 298.387
• InChiKey: AOARJTPZYAEODN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1,4-bis(4-methylphenyl)-2H-cyclopenta[d]pyridazine 、 thallium (I) ethoxide 以 四氢呋喃 为溶剂， 反应 24.0h， 以89.6%的产率得到
  参考文献：
  名称：

  Synthesis and Characterization of Some Thallium Cyclopentadienide Fused Ring Pyridazines

  摘要：

  Thallium cyclopentadiene (Cp) salts are important precursors for the synthesis of a variety of compounds having materials and commercial applications. The synthesis of 5,6-fused ring thallium Cp pyridazines 2a-d from previously reported 5,6-fused ring pyridazines is described herein. This route was quite general, and features an efficient and convenient two-step synthesis of a series of TlCp salts in a THF solution of thallium ethoxide. Full characterization of newly formed TlCp salts 3a-d are reported.

  DOI：

  10.1080/00397911.2012.698356
• 作为产物：
  描述：

  对甲基苯甲酰氯 在 正丁基锂 、 一水合肼 作用下， 以 甲醇 、 乙醚 为溶剂， 反应 1.0h， 生成 1,4-bis(4-methylphenyl)-2H-cyclopenta[d]pyridazine
  参考文献：
  名称：

  Synthesis and Characterization of Some Thallium Cyclopentadienide Fused Ring Pyridazines

  摘要：

  Thallium cyclopentadiene (Cp) salts are important precursors for the synthesis of a variety of compounds having materials and commercial applications. The synthesis of 5,6-fused ring thallium Cp pyridazines 2a-d from previously reported 5,6-fused ring pyridazines is described herein. This route was quite general, and features an efficient and convenient two-step synthesis of a series of TlCp salts in a THF solution of thallium ethoxide. Full characterization of newly formed TlCp salts 3a-d are reported.

  DOI：

  10.1080/00397911.2012.698356

文献信息

• Synthesis, structure, and electronic calculations of group VII substituted pyridazines
  作者：C. A. Snyder、N. C. Tice、J. B. Maddox、J. O. E. Young、M. G. Mazzotta、B. D. Garabato、J. W. Evans、L. A. Dopierala、S. A. Shah、Z. A. Claytor、A. C. Smith

  DOI：10.1007/s11243-013-9752-2

  日期：2013.11

  A series of 5,6-fused ring cyclopentadienyl tricarbonyl manganese and rhenium complexes, [M(CO)3η5-1,2-C5H3(1,4-(R)2N2C2}] (2a–3d) were isolated by employing an off-metal ring closure route. Reacting thallium cyclopentadienide (Cp) salts (1a–d) with [MBr(CO)5] (M = Mn, Re) provided pyridazyl complexes (2a–3d) in high yield (75–99 %). Spectroscopic characterization (NMR, IR, MS) confirmed the identity

  一系列 5,6-稠环环戊二烯基三羰基锰和铼配合物，[M(CO)3η5-1,2-C5H3(1,4-(R)2N2C2}] (2a–3d)一种非金属闭环路线。将环戊二烯铊 (Cp) 盐 (1a-d) 与 [MBr(CO)5] (M = Mn, Re) 反应以高产率 (75-99 %). 光谱表征 (NMR, IR, MS) 证实了所需有机金属哒嗪的身份。与先前报道的路线相比，所采用的非金属合成途径确实改善了这些配合物的分离。配合物的分子和电子结构2a-3d 及其最佳能量结构已通过量子化学计算表征，计算的振动频率与其实验对应物进行了比较。激发态计算预测主要的低能跃迁涉及配体到金属的电荷转移。
• Synthesis, Characterization, and Structure of Some New Substituted 5,6-Fused Ring Pyridazines
  作者：Chad A. Snyder、Nathan C. Tice、Phenahas G. Sriramula、James L. Neathery、Justin K. Mobley、Chad L. Phillips、Andrew Z. Preston、Jacob M. Strain、Eric S. Vanover、Michael P. Starling、Nilesh V. Sahi

  DOI：10.1080/00397911.2010.482040

  日期：2011.4.5

  Abstract Pyridazines are an important class of heterocyclic compounds as a result of their materials and commercial applications. The synthesis of 5,6-fused ring pyridazines 2a–h from 1,2-diacylcyclopentadienes (fulvenes) 1a–h is described herein. This route was quite general, and features an efficient and convenient two-step synthesis of a series of 5,6-fused ring 1,2-disubstituted pyridazines using

  摘要 由于其材料和商业应用，哒嗪是一类重要的杂环化合物。本文描述了从 1,2-二酰基环戊二烯（富烯）1a-h 合成 5,6-稠环哒嗪 2a-h。该路线非常通用，其特点是使用烯醇化的 1,2-二取代富烯在肼的甲醇溶液中高效、方便地两步合成一系列 5,6-稠环 1,2-二取代哒嗪。报告了新形成的富烯 1e 和哒嗪 2a-h 的完整表征。单晶 X 射线分析证实了哒嗪 2f 的分子结构，它显示出预期的哒嗪与环戊二烯基部分融合。增加他们在电子设备中的现实世界能力，