1-(2-pyridyl)-3-(p-tolyl)-propane-1,3-dione | 944727-22-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-pyridyl)-3-(p-tolyl)-propane-1,3-dione
• 英文别名: 1-(4-Methylphenyl)-3-pyridin-2-ylpropane-1,3-dione
• CAS: 944727-22-4
• 化学式: C₁₅H₁₃NO₂
• mdl: MFCD11539371
• 分子量: 239.274
• InChiKey: ZNHSPIPSWMAYPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.133
• 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：

  1-(2-pyridyl)-3-(p-tolyl)-propane-1,3-dione 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以48%的产率得到3-(4′-methylphenyl)-5-(2″-pyridyl)-1H-pyrazole
  参考文献：
  名称：

  3-Aryl-5-(2-pyridyl)pyrazoles 和相关 Pyrazoles 的合成、结构和光谱性质

  摘要：

  3-Aryl-5-(2-pyridyl)pyrazoles 和相关化合物很容易通过适当的 1,3-二酮与水合肼反应获得。中心的吡唑环显示出广泛的键长均衡。由于在吡唑 N-H 官能团和吡唑或吡啶基碱之间形成分子间 N-H…N 氢桥，在结晶状态下观察到二聚体和链状结构。结构主要取决于芳基的空间需求。平面 3-aryl-5-(2-pyridyl)pyrazoles 也表现出 π 堆积，降低了在常见有机溶剂中的溶解度。

  DOI：

  10.1002/zaac.201300637
• 作为产物：
  描述：

  2-吡啶甲酸乙酯 、 对甲基苯乙酮 在 sodium hydride 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以36%的产率得到1-(2-pyridyl)-3-(p-tolyl)-propane-1,3-dione
  参考文献：
  名称：

  3-Aryl-5-(2-pyridyl)pyrazoles 和相关 Pyrazoles 的合成、结构和光谱性质

  摘要：

  3-Aryl-5-(2-pyridyl)pyrazoles 和相关化合物很容易通过适当的 1,3-二酮与水合肼反应获得。中心的吡唑环显示出广泛的键长均衡。由于在吡唑 N-H 官能团和吡唑或吡啶基碱之间形成分子间 N-H…N 氢桥，在结晶状态下观察到二聚体和链状结构。结构主要取决于芳基的空间需求。平面 3-aryl-5-(2-pyridyl)pyrazoles 也表现出 π 堆积，降低了在常见有机溶剂中的溶解度。

  DOI：

  10.1002/zaac.201300637

文献信息

• Mixed-Valence Tetra- and Hexanuclear Manganese Complexes from the Flexibility of Pyridine-Containing β-Diketone Ligands
  作者：Chen-I Yang、Wolfgang Wernsdorfer、Yu-Jhe Tsai、George Chung、Ting-Shen Kuo、Gene-Hsiang Lee、Minghuey Shieh、Hui-Lien Tsai

  DOI：10.1021/ic7013368

  日期：2008.3.1

  The reactions of [Mn3O(O2CCCl3)6(H2O)(3)] with 1-phenyl-3-(2-pyridyl)propane-1,3-dione (HL1) and 1-(2-pyridly)-3(p-tolyl)propane-1,3-dione (HL2) in CH2C2 afford the mixed-valence (Mn2Mn2III)-Mn-II tetranuclear complexes [Mn4O(O2CCCl3)(6)(L-1)(2)] (1) and [Mn4O(O2CCCl3)(6)L-2(2)] (2), respectively. Similar reactions employing [Mn3O(O2CPh)(6)(H2O)(PY)(2)] with HL1 and HL2 give the Mn(II)Nn(3)(III) hexanuclear complexes [Mn6O2(O2CPh)(8)(L-1)(3)] (3) and (Mn6O2(O2CPh)(8)L-3(2)] (4), respectively. Complexes 1.2CH(2)Cl(2), 2.2CH(2)Cl(2)center dot H2O, 3.1.5CH(2)Cl(2). Et2O center dot H2O, and 4.2CH(2)Cl(2) crystallize in the triclinic space group P (1) over bar, monoclinic space group P2(1)/c, monoclinic space group P2(1)/c, and monoclinic space group P2(1)/n, respectively. Complexes 1 and 2 consist of a trapped-valence tetranuclear core of [(Mn2Mn2III)-Mn-II(mu(4)-O)](8+), and complexes 3 and 4 represent a new structural type, possessing a [(Mn3Mn3III)-Mn-II(mu(4)-O)(2)](11+) core. The magnetic data indicate that complexes 3 and 4 have a ground-state spin value of S = 7/2 with significant magnetoanisotropy as gauged by the D values of -0.51 cm(-1) and -0.46 cm(-1), respectively, and frequency-dependent out-of-phase signals in alternating current magnetic susceptibility studies indicate their superparamagnetic behavior. In contrast, complexes 1 and 2 are low-spin molecules with an S = 1 ground state. Single-molecule magnetism behavior confirmed for 3 the presence of sweep-rate and temperature-dependent hysteresis loops in single-crystal M versus H studies at temperatures down to 40 mK.
• Synthesis, structure, and magnetic properties of a hexanuclear manganese complex
  作者：Chen-I Yang、Yu-Jhe Tsai、George Chung、Ting-Shen Kuo、Minghuey Shieh、Hui-Lien Tsai

  DOI：10.1016/j.poly.2006.09.061

  日期：2007.6

  The reaction of 1-(2-pyridyl)-3-(p-tolyl)propane-1,3-dione (HL) with [Mn3O(O2CPh)(6)(H2O)(py)2] in CH2Cl2 affords a mixed-valence (Mn3Mn3III)-Mn-II hexanuclear complex [Mn6O2(O2CPh)(8)L-3](1). Complex 1 contains a [Mn-3(II) Mn-3(III) (mu(4)-O)(2)](II+) core, which is a new structural type in the family of Mn-6 complexes. Variable temperature magnetic susceptibility and magnetization measurement of complex 1 have been carried out. The magnetic data indicate that complex 1 has a ground state spin value of S = 7/2 with significant magnetoanisotropy as gauged by the D value of -0.46 cm(-1). The frequency dependence of the out-of-phase component in alternating current magnetic susceptibilities for complex 1 indicates the slow magnetic relaxation of a superparamagnetic molecule. (c) 2006 Elsevier Ltd. All rights reserved.
• Synthesis, Structures, and Spectroscopic Properties of 3-Aryl-5-(2-pyridyl)pyrazoles and Related Pyrazoles
  作者：Björn Schowtka、Christoph Müller、Helmar Görls、Matthias Westerhausen

  DOI：10.1002/zaac.201300637

  日期：2014.4

  3-Aryl-5-(2-pyridyl)pyrazoles and related compounds are easily accessible via the reaction of the appropriate 1,3-diketone with hydrazine hydrate. The central pyrazole rings show a far-reaching equalization of the bond lengths. In the crystalline state dimeric and strand-like structures are observed due to the formation of intermolecular N–H···N hydrogen bridges between the pyrazole N–H functionality

  3-Aryl-5-(2-pyridyl)pyrazoles 和相关化合物很容易通过适当的 1,3-二酮与水合肼反应获得。中心的吡唑环显示出广泛的键长均衡。由于在吡唑 N-H 官能团和吡唑或吡啶基碱之间形成分子间 N-H…N 氢桥，在结晶状态下观察到二聚体和链状结构。结构主要取决于芳基的空间需求。平面 3-aryl-5-(2-pyridyl)pyrazoles 也表现出 π 堆积，降低了在常见有机溶剂中的溶解度。