(E)-2-Cyan-2-<4,5-dihydro-1-(2-methylpropyl)-1H-tetrazol-5-yliden>-essigsaeure-methylester | 130148-93-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: (E)-2-Cyan-2-<4,5-dihydro-1-(2-methylpropyl)-1H-tetrazol-5-yliden>-essigsaeure-methylester
• 英文别名: methyl (2Z)-2-cyano-2-[1-(2-methylpropyl)-2H-tetrazol-5-ylidene]acetate
• CAS: 130148-93-5
• 化学式: C₉H₁₃N₅O₂
• 分子量: 223.235
• InChiKey: MQMCRHYTLDJRQM-BQYQJAHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  90.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (E)-2-Cyan-2-<4,5-dihydro-1-(2-methylpropyl)-1H-tetrazol-5-yliden>-essigsaeure-methylester 在 三氯化铁 作用下， 以 水 为溶剂， 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Aerobic oxygenation/dehydrogenation of olefins and 14-dihydropyridines catalyzed by tris(tetrazolyl enolate)iron(III) complexes

  摘要：

  The catalytic epoxidation of olefins 4 - 7 catalyzed by synthetic metalloporphyrin analogues [FeL3] 3 associated with molecular oxygen in the presence of an electron source (isobutyraldehyde) is described. Furthermore, it is shown, that 4-substituted 1,4-dihydropyridines 12 can be dehydrogenated and dealkylated, respectively, by the same system. The analogy to cytochrome P-450 is obvious.

  DOI：

  10.1016/s0040-4039(00)61720-3
• 作为产物：
  描述：

  (E)-2-Cyan-2-<4.5-dihydro-1-(2-methylpropyl)-1H-tetrazol-5-yliden>essigsaeure-methylester, Triethylammonium-Salz 在 盐酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 1.0h， 以64%的产率得到(E)-2-Cyan-2-<4,5-dihydro-1-(2-methylpropyl)-1H-tetrazol-5-yliden>-essigsaeure-methylester
  参考文献：
  名称：

  Saalfrank, Rolf W.; Lurz, Claus-Juergen; Hassa, Juergen, Chemische Berichte, 1991, vol. 124, # 3, p. 595 - 608

  摘要：

  DOI：

文献信息

• Eindimensionale Kupfer(II)-Koordinationspolymere: Kristall-Engineering durch variable Verknüpfungsmuster [1] / One Dimensional Copper(II) Coordination Polymers: Crystal Engineering through Variable Types of Linkage [1]
  作者：Rolf W. Saalfrank、Roland Harbig、Oliver Struck、Frank Hampel、Eva Maria Peters、Karl Peters、Hans Georg von Schnering

  DOI：10.1515/znb-1997-0124

  日期：1997.1.1

  Reaction of a methanolic copper(II) acetate solution with tetrazolyl enol derivatives 2a or 2b leads to the formation of the corresponding lD-coordination polymer ¹ _∞[CuL₂] 3a and pseudo 1D-coordination polymer [CuL₂]₂ 3b, respectively. On the contrary, reaction of 2c with methanolic copper(II) acetate solution yields OH-bridged 1D-coordination polymer ¹ _∞[CuL₂(MeOH)₂ 3c. Single-crystal X-ray diffraction of the supramolecular species 3 established unequivocally the structures of the stairlike coordination compounds. Reaction of a methanolic copper(II) acetate solution with amidotetrazole derivative 6 leads to the formation of the lD-coordination polymer ¹ _∞ [CuL₂] 7. The structure of 7 has been established by X-ray structure analysis

  甲醇铜(II)醋酸盐溶液与四唑烯醇衍生物2a或2b反应，分别形成相应的1D配位聚合物¹_∞[CuL₂] 3a和伪1D配位聚合物[CuL₂]₂ 3b。相反，2c与甲醇铜(II)醋酸盐溶液反应会生成OH桥联的1D配位聚合物¹_∞[CuL₂(MeOH)₂] 3c。超分子物种3的单晶X射线衍射明确确定了阶梯状配位化合物的结构。甲醇铜(II)醋酸盐溶液与酰胺四唑衍生物6反应，形成1D配位聚合物¹_∞[CuL₂] 7。结构7已通过X射线结构分析确定。
• SAALFRANK, ROLF W.;LURZ, CLAUS-JURGEN;HASSA, JURGEN;DANION, DANIEL;TOUPET+, CHEM. BER., 124,(1991) N, C. 595-608
  作者：SAALFRANK, ROLF W.、LURZ, CLAUS-JURGEN、HASSA, JURGEN、DANION, DANIEL、TOUPET+

  DOI：——

  日期：——
• Saalfrank, Rolf W.; Lurz, Claus-Juergen; Hassa, Juergen, Chemische Berichte, 1991, vol. 124, # 3, p. 595 - 608
  作者：Saalfrank, Rolf W.、Lurz, Claus-Juergen、Hassa, Juergen、Danion, Daniel、Toupet, Loic

  DOI：——

  日期：——
• Aerobic oxygenation/dehydrogenation of olefins and 14-dihydropyridines catalyzed by tris(tetrazolyl enolate)iron(III) complexes
  作者：Rolf W. Saalfrank、Stefan Reihs、Martin Hug

  DOI：10.1016/s0040-4039(00)61720-3

  日期：1993.9

  The catalytic epoxidation of olefins 4 - 7 catalyzed by synthetic metalloporphyrin analogues [FeL3] 3 associated with molecular oxygen in the presence of an electron source (isobutyraldehyde) is described. Furthermore, it is shown, that 4-substituted 1,4-dihydropyridines 12 can be dehydrogenated and dealkylated, respectively, by the same system. The analogy to cytochrome P-450 is obvious.