1-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyridinium iodide | 17784-63-3

• 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: 1-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyridinium iodide
• 英文别名: 1-Methyl-4-(5-methyl-3-pyrazolyl)-pyridiniumiodid；1-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium;iodide
• CAS: 17784-63-3
• 化学式: C₁₀H₁₂N₃*I
• 分子量: 301.13
• InChiKey: FVEFKDOYLWYYOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.79
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  32.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyridinium iodide 在 anion exchange Amberlite IRA-401 resin 作用下， 以 乙醇 为溶剂， 以99%的产率得到1-methyl-4-(5-methylpyrazolyl-3-idene)-1,4-dihydropyridine
  参考文献：
  名称：

  Heterocyclic betaines. Aza analogs of sesquifulvalene. 1. Structural studies of 1-alkyl-4-azolylidene-1,4-dihydropyridines and azolium azolate inner salts

  摘要：

  The aza analogs of sesquifulvalene may adopt various structures, and of these several 1-alkyl-4-azolylidene-1,4-dihydropyridines 8A<-->8B have been prepared by deprotonation of their corresponding 1-alkyl-4-azolyl-pyridinium salts. These novel structures 8 could show a spectrum of properties ranging from those of ethylenes to betaines. Semiempirical (MNDO//MNDO), experimental dipole moment values (ca. 9.05 D), H-1 and C-13 NMR data, and single-crystal X-ray diffraction analysis of compound 16 are consistent with the betaine character of these compounds. The electronic and molecular structure of azolium azolate inner salts 10 has been investigated. Theoretical calculations (MNDO//MNDO), experimental dipole moments (9.18 to 11.33 D), H-1 and C-13 NMR spectra, EIMS, and single-crystal X-ray diffraction analysis of compound 35 are consistent with the highly dipolar structure of this type of mesomeric betaines.

  DOI：

  10.1021/jo00013a028
• 作为产物：
  描述：

  4-(5-methyl-1H-pyrazol-3-yl)pyridine 、 碘甲烷 以 丙酮 为溶剂， 反应 4.0h， 以93%的产率得到1-methyl-4-(5-methyl-1H-pyrazol-3-yl)pyridinium iodide
  参考文献：
  名称：

  Heterocyclic betaines. Aza analogs of sesquifulvalene. 1. Structural studies of 1-alkyl-4-azolylidene-1,4-dihydropyridines and azolium azolate inner salts

  摘要：

  The aza analogs of sesquifulvalene may adopt various structures, and of these several 1-alkyl-4-azolylidene-1,4-dihydropyridines 8A<-->8B have been prepared by deprotonation of their corresponding 1-alkyl-4-azolyl-pyridinium salts. These novel structures 8 could show a spectrum of properties ranging from those of ethylenes to betaines. Semiempirical (MNDO//MNDO), experimental dipole moment values (ca. 9.05 D), H-1 and C-13 NMR data, and single-crystal X-ray diffraction analysis of compound 16 are consistent with the betaine character of these compounds. The electronic and molecular structure of azolium azolate inner salts 10 has been investigated. Theoretical calculations (MNDO//MNDO), experimental dipole moments (9.18 to 11.33 D), H-1 and C-13 NMR spectra, EIMS, and single-crystal X-ray diffraction analysis of compound 35 are consistent with the highly dipolar structure of this type of mesomeric betaines.

  DOI：

  10.1021/jo00013a028

文献信息

• Ferles, Miloslav; Kafka, Stanislav; Silhankova, Alexandra, Collection of Czechoslovak Chemical Communications, 1981, vol. 46, # 5, p. 1167 - 1172
  作者：Ferles, Miloslav、Kafka, Stanislav、Silhankova, Alexandra、Sputova, Michaela

  DOI：——

  日期：——
• ALCALDE, ERMITAS;DINARES, IMMACULADA;FRIGOLA, JORDI;JAIME, CARLOS;FAYET, +, J. ORG. CHEM., 56,(1991) N, C. 4223-4233
  作者：ALCALDE, ERMITAS、DINARES, IMMACULADA、FRIGOLA, JORDI、JAIME, CARLOS、FAYET, +

  DOI：——

  日期：——
• FERLES M.; KAFKA S.; SILHANKOVA A.; SPUTOVA M., COLLECT. CZECH. CHEM. COMMUN., 1981, 46, NO 5, 1167-1172
  作者：FERLES M.、 KAFKA S.、 SILHANKOVA A.、 SPUTOVA M.

  DOI：——

  日期：——
• US4282242A
  申请人：——

  公开号：US4282242A

  公开（公告）日：1981-08-04
• US4282246A
  申请人：——

  公开号：US4282246A

  公开（公告）日：1981-08-04