((1H-tetrazole-5-yl)methyl)morpholine | 728002-74-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: ((1H-tetrazole-5-yl)methyl)morpholine
• 英文别名: 4-(1H-tetrazol-5-ylmethyl)morpholine；4-(2H-tetrazol-5-ylmethyl)morpholine
• CAS: 728002-74-2
• 化学式: C₆H₁₁N₅O
• mdl: MFCD06015455
• 分子量: 169.186
• InChiKey: YJOPKSOGULJASY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  66.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ((1H-tetrazole-5-yl)methyl)morpholine 在 吡啶 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 碳酸氢钠 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 20.0h， 生成 4-((5-(4'-fluoro-2-methyl-[1,1'-biphenyl]-3-yl)-1,3,4-oxadiazol-2-yl)methyl)morpholine
  参考文献：
  名称：

  1,3,4-Oxadiazoles by Ugi-Tetrazole and Huisgen Reaction

  摘要：

  Easy to perform, functional group tolerant, and short syntheses of the privileged scaffold oxadiazole are highly desired. Here, a metal-free protocol for MCR-based synthesis of 2,5-disubstituted 1,3,4-oxadiazoles via a Ugi-tetrazole/Huisgen sequence was developed. Optimization and scope and limitations of this short and general sequence are described. The reaction was also successfully performed on a gram scale.

  DOI：

  10.1021/acs.orglett.9b02614
• 作为产物：
  描述：

  4-((1-(2,4,4-trimethylpentan-2-yl)-1H-tetrazol-5-yl)methyl)morpholine 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 生成 ((1H-tetrazole-5-yl)methyl)morpholine
  参考文献：
  名称：

  1,3,4-Oxadiazoles by Ugi-Tetrazole and Huisgen Reaction

  摘要：

  Easy to perform, functional group tolerant, and short syntheses of the privileged scaffold oxadiazole are highly desired. Here, a metal-free protocol for MCR-based synthesis of 2,5-disubstituted 1,3,4-oxadiazoles via a Ugi-tetrazole/Huisgen sequence was developed. Optimization and scope and limitations of this short and general sequence are described. The reaction was also successfully performed on a gram scale.

  DOI：

  10.1021/acs.orglett.9b02614

文献信息

• N-hydroxyamidinoheterocycles as modulators of indoleamine 2,3-dioxygenase
  申请人：Combs P. Andrew

  公开号：US20070185165A1

  公开（公告）日：2007-08-09

  The present invention is directed to N-hydroxyamidino compounds which are modulators of indoleamine 2,3-dioxygenase (IDO), as well as pharmaceutical compositions thereof and methods of use thereof relating to the treatment of cancer and other diseases.

  本发明涉及N-羟基酰胺基化合物，其为吲哌酮胺2,3-二氧化酶（IDO）的调节剂，以及与之相关的药物组合物和使用方法，用于治疗癌症和其他疾病。
• N-HYDROXYAMIDINOHETEROCYCLES AS MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE
  申请人：INCYTE CORPORATION

  公开号：US20130177590A1

  公开（公告）日：2013-07-11

  The present invention is directed to N-hydroxyamidino compounds which are modulators of indoleamine 2,3-dioxygenase (IDO), as well as pharmaceutical compositions thereof and methods of use thereof relating to the treatment of cancer and other diseases.

  本发明涉及N-羟基酰胺化合物，其是吲哚胺2,3-双加氧酶(IDO)的调节剂，以及其制药组合物和使用方法，涉及治疗癌症和其他疾病。
• Contribution of intermolecular interactions to constructing supramolecular architecture: Synthesis, structure and Hirshfeld surface analysis of a new hybrid of polyoxomolybdate and ((1H-tetrazole-5-yl) methyl)morpholine
  作者：Mohsen Nikpour、Masoud Mirzaei、Ya-Guang Chen、Amir Aghaei Kaju、Mehdi Bakavoli

  DOI：10.1016/j.inoche.2009.07.002

  日期：2009.9

  A new soluble organic-inorganic hybrid based on polyoxomolybdate, [C(6)H(12)N(5)O](3)[(PO(4))Mo(12)O(36)] center dot 6H(2)O (1), has been successfully synthesized and characterized by using elemental analysis, IR, UV spectroscopies, (1)H NMR technique, and single-crystal X-ray diffraction. According to the results of X-ray crystallography the anion [(PO(4))Mo(12)O(36)](3-) has a typical Keggin structure and the Mo-O distances of Mo-O-Mo bonds are alternately short and long in the polyoxoanion structure. Hirshfeld surface analyses, especially d(norm) surface and fingerprint plots, are used for decoding intermolecular interactions in the crystal network and contribution of component units for the construction of the 3D architecture. The results indicate that in 1 the hydrogen bond interaction play a main role in the construction of the 3D architecture, especially the CH...O interaction which overruns the classic NH...O, N...HO hydrogen bond interactions: van der Waals force between the peripheral atoms of component units cannot be ignored. (C) 2009 Elsevier B.V. All rights reserved.
• US8450351B2
  申请人：——

  公开号：US8450351B2

  公开（公告）日：2013-05-28
• US8951536B2
  申请人：——

  公开号：US8951536B2

  公开（公告）日：2015-02-10