1-methyl-2-(phenylsulfanylmethyl)-5-nitroimidazole | 66962-38-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-methyl-2-(phenylsulfanylmethyl)-5-nitroimidazole
• 英文别名: 1-methyl-5-nitro-2-phenylsulfanylmethyl-1H-imidazole；1-Methyl-5-nitro-2-(phenylsulfanylmethyl)imidazole；1-methyl-5-nitro-2-(phenylsulfanylmethyl)imidazole
• CAS: 66962-38-7
• 化学式: C₁₁H₁₁N₃O₂S
• 分子量: 249.293
• InChiKey: ZDAPZXVBXXAECJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  88.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  二甲硝咪唑 、 苯硫酚 在 potassium carbonate 作用下， 生成 1-methyl-2-(phenylsulfanylmethyl)-5-nitroimidazole
  参考文献：
  名称：

  Crystal and Molecular Structure of Imidazole Derivatives with Different Substituents

  摘要：

  The crystal and molecular structures of 1-Methyl-2-Isopropyl-5-Nitroimidazole (A) and 1-Methyl-2(Thiophenyl)-Methyl-5-Nitroimidazole (B) derivatives were determined by X-ray diffraction methods.The compound A, C7H11N3O2 crystallises in the monoclinic space group P2(1)/c with a = 9.9582(2) Angstrom, b = 6.5240(4) Angstrom, c = 13.5560(3) Angstrom, beta = 99.8930(17)degrees, V = 867.6(5) Angstrom(3), Z = 4, D-calc = 1.295 Mg/m(3), mu = 0.813 mm(-1), F-000 = 360, CuK alpha = 1.5406 Angstrom and R = 0.09. The five membered ring with two nitrogen atoms is planar. Layering is observed down a and b axes.The compound B, C11H11N3O2S crystallises in the triclinic space group P (1) over bar with a = 6.270(10) Angstrom, b = 27.874(12) Angstrom, c = 12.960(3) Angstrom, alpha = 90 degrees, beta = 89.90 degrees, gamma = 90 degrees, V = 2266(35) Angstrom(3), Z = 8, D-calc = 1.461 Mg/m(3), mu = 2.504 mm(-1), F-000 = 1040, CuK alpha = 1.5406 Angstrom and R = 0.11.

  DOI：

  10.1080/10587250008024814

文献信息

• Crystal and Molecular Structure of Imidazole Derivatives with Different Substituents
  作者：H. C. Devarajegowda、J. Shashidhara Prasad、M. A. Sridhar、M. M. M. Abdoh

  DOI：10.1080/10587250008024814

  日期：2000.8.1

  The crystal and molecular structures of 1-Methyl-2-Isopropyl-5-Nitroimidazole (A) and 1-Methyl-2(Thiophenyl)-Methyl-5-Nitroimidazole (B) derivatives were determined by X-ray diffraction methods.The compound A, C7H11N3O2 crystallises in the monoclinic space group P2(1)/c with a = 9.9582(2) Angstrom, b = 6.5240(4) Angstrom, c = 13.5560(3) Angstrom, beta = 99.8930(17)degrees, V = 867.6(5) Angstrom(3), Z = 4, D-calc = 1.295 Mg/m(3), mu = 0.813 mm(-1), F-000 = 360, CuK alpha = 1.5406 Angstrom and R = 0.09. The five membered ring with two nitrogen atoms is planar. Layering is observed down a and b axes.The compound B, C11H11N3O2S crystallises in the triclinic space group P (1) over bar with a = 6.270(10) Angstrom, b = 27.874(12) Angstrom, c = 12.960(3) Angstrom, alpha = 90 degrees, beta = 89.90 degrees, gamma = 90 degrees, V = 2266(35) Angstrom(3), Z = 8, D-calc = 1.461 Mg/m(3), mu = 2.504 mm(-1), F-000 = 1040, CuK alpha = 1.5406 Angstrom and R = 0.11.