N-oxo-2-acetylpyridine (4)N-methylhtiosemicarbazone | 104119-58-6

• 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
• 英文名称: N-oxo-2-acetylpyridine (4)N-methylhtiosemicarbazone
• 英文别名: 2-acetylpyridine-N-oxide N-methylthiosemicarbazone；H4MLO
• CAS: 104119-58-6
• 化学式: C₉H₁₂N₄OS
• 分子量: 224.286
• InChiKey: JKSVUWDBMDCDAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.14
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  63.36
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-oxo-2-acetylpyridine (4)N-methylhtiosemicarbazone 、 mercury dichloride 以 乙醇 为溶剂， 以63%的产率得到Mercury(2-acetylpyridine-N-oxide-4N-methythiosemicarbazone)(II) chloride
  参考文献：
  名称：

  Complexes of Group 12 Metal Dihalides with 2‐Acetylpyridine‐ N ‐oxide ⁴ N ‐methylthiosemicarbazone (H4MLO). The Crystal Structures and Organization of [Zn(H4MLO)X ₂ ] (X = Br, I)

  摘要：

  Reaction of group 12 metal dihalides with 2-acetylpyridine-N-oxide N-4-methylthiosemicarbazone (H4MLO) in ethanol afforded compounds [M(H4MLO)X-2] (M = Zn-II Cd-II, Hg-II; X = Cl, Br, I), the structures of which were characterized by elemental analysis and by IR and H-1 and C-13 MMR spectroscopy. In addition, the complexes of ZnBr2 and ZnI2 were analysed structurally by X-ray diffractometry In [Zn(H4MLO)Br-2] the ligand is O,N,S-tridentate and the metal is pentacoordinated. while in [Zn(H4MLO)I-2] the thiosemicarbazone is S,O-bis-monodentate and the Zn cation has a distorted tetrahedral coordination polyhedron. In assays of antifungal activity against Aspergillus niger and Paecilomyces variotii, only the mercury compounds showed any activity, and only [Hg(H4MLO)Cl-2] and [Hg(H4MLO)I-2] were competitive with nystatin against A. niger.

  DOI：

  10.1002/(sici)1521-3749(200004)626:4<878::aid-zaac878>3.0.co;2-#

文献信息

• Synthesis and Crystal Structure of [Bis(N-oxo-2-acetylpyridine 4N-Methylthiosemicarbazone)zinc(II)] Monohydrate
  作者：Alfonso Castiñeiras、Ricardo Domínguez、Jairo Bordinhão、Julieta Saldanha de Oliveira、Adaílton João Bortoluzzi、Manfredo Hörner

  DOI：10.1515/znb-2001-0910

  日期：2001.9.1

  The reaction of zinc(II) acetate dihydrate and the tetra-dentate N-Oxo-2-acetylpyridine ⁴N-methylthiosemicarbazone (H4MLO) produces the novel complex [Zn(C₉H₁₁N₄OS)₂·H₂O] (1). The complex crystallizesoin the orthorhombic space group Pbca with a = 15.871(3), b =16.890(3), c = 17.189(3) Å ,V - 4608(1) ų, Z = 8 . The Zn(II) ion is tetra-coordinated via the thiolate sulfur atom and the azomethine nitrogen atom of two deprotonated ligands. In the solid state, 1 is polymerized via hydrogen bonds with a water molecule of crystallization.

  锌(II)醋酸二水合物和四配位的N-Oxo-2-乙酰基吡啶⁴N-甲硫基脲肼(H4MLO)反应生成新型配合物[Zn(C₉H₁₁N₄OS)₂·H₂O](1)。该配合物在正交晶系Pbca空间群中结晶，a = 15.871(3) Å，b = 16.890(3) Å，c = 17.189(3) Å，V = 4608(1) ų，Z = 8。Zn(II)离子通过两个去质子化配体的硫醇基和偶氮甲基氮原子四配位。在固态下，1通过结晶水分子的氢键聚合。

• Palladium(II) and Platinum(II) Complexes Bearing ONS-Type Pincer Ligands: Synthesis, Characterization and Catalytic Investigations
  作者：Alfonso Castiñeiras、Isabel García-Santos

  DOI：10.3390/molecules29143425

  日期：——

  This work describes the synthesis of eight new Pd(II) and Pt(II) complexes with the general formula [M(TSC)Cl], where TSC represents the 4N-monosubstituted thiosemicarbazone derived from 2-acetylpyridine N-oxide with the substituents CH3 (H4MLO), C2H5 (H4ELO), phenyl (H4PLO) and (CH3)2 (H4DMLO). These complexes have been characterized by elemental analysis, molar conductivity, IR spectroscopy, 1H,

  这项工作描述了八种新型 Pd(II) 和 Pt(II) 配合物的合成，其通式为 [M(TSC)Cl]，其中 TSC 代表由取代基为 CH3 的 2-乙酰吡啶 N-氧化物衍生的 4N-单取代缩氨基硫脲(H4MLO)、C2H5 (H4ELO)、苯基 (H4PLO) 和 ( )2 (H4DMLO)。这些配合物已通过元素分析、摩尔电导率、红外光谱、1H、13C、195Pt 和 ESI-MS 进行了表征。该配合物在金属中心周围表现出方形平面几何形状，由作为供体 ONS 型钳配体的缩氨基硫脲分子和氯化物配位，如配合物 [Pd(4ELO)Cl] 的分子结构所证实的那样 (3)和 [Pd(4PLO)Cl] (5)，通过单晶 X 射线衍射测定。式 [Pt(4PLO)Cl] (6) 和 [Pt(4DMLO)Cl] (8) 在 DMSO 中的配合物的 195Pt NMR 谱在 -2420.4 ppm 处显示