N,N'-1,2-ethanediyl-bis-N''-hexylurea | 71540-10-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: N,N'-1,2-ethanediyl-bis-N''-hexylurea
• 英文别名: 1-Hexyl-3-[2-(hexylcarbamoylamino)ethyl]urea
• CAS: 71540-10-8
• 化学式: C₁₆H₃₄N₄O₂
• 分子量: 314.472
• InChiKey: KRPXPVNDBKLWHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  22
• 可旋转键数：
  13
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  82.3
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N,N'-1,2-ethanediyl-bis-N''-hexylurea 在 盐酸 、 sodium nitrite 作用下， 反应 1.0h， 生成 3-Hexyl-1-[2-[hexylcarbamoyl(nitroso)amino]ethyl]-1-nitrosourea 、 1-hexyl-3-[2-[hexylcarbamoyl(nitroso)amino]ethyl]-1-nitrosourea 、 1-Hexyl-3-[2-[[hexyl(nitroso)carbamoyl]amino]ethyl]-1-nitrosourea
  参考文献：
  名称：

  Lutsenko, V. V.; Blyum, R. A.; Mikul'skene, G. V., Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 7, p. 1366 - 1371

  摘要：

  DOI：
• 作为产物：
  描述：

  异氰酸己酯 、 乙二胺 以 氯仿 为溶剂， 以95%的产率得到N,N'-1,2-ethanediyl-bis-N''-hexylurea
  参考文献：
  名称：

  Peculiarities of the crystal packing of n-alkyl side chain ureas—precursors in the synthesis of helical polycarbodiimides

  摘要：

  We report here the single-crystal X-ray diffraction data collected for 10 ureas bearing alkyl side chains precursors in the synthesis of chiral polycarbodiimides. X-ray data obtained could be used in constructing the model of interacting polymer chains (e.g., n-hexyl, n-heptyl, n-octyl, n-nonafluoropentyl, and n-hep-tadecafluorononyl). TGA/DSC studies confirmed relative stability of the ureas inspected. It seems probable that interdigitation pattern found in a crystal lattice of the aliphatic ureas mimics the organization of polycarbodiimide macromolecules identifiable by microscopy techniques (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.05.056

文献信息

• BLYUM R. A.; LUTSENKO V. V., ZH. BCEC. XIM. O-BA, 1979, 24, HO 3, 310
  作者：BLYUM R. A.、 LUTSENKO V. V.

  DOI：——

  日期：——
• BLYUM R. A.; LUTSENKO V. V., ZH. BCEC. XIM. O-BA, 1979, 24, HO 3, 308-309
  作者：BLYUM R. A.、 LUTSENKO V. V.

  DOI：——

  日期：——
• LUTSENKO V. V.; BLYUM R. A.; MIKULSKENE G. V. MIKULSKIS P., ZH. ORGAN. XIMII, 22,(1986) N 7, 1514-1520
  作者：LUTSENKO V. V.、 BLYUM R. A.、 MIKULSKENE G. V. MIKULSKIS P.

  DOI：——

  日期：——
• Peculiarities of the crystal packing of n-alkyl side chain ureas—precursors in the synthesis of helical polycarbodiimides
  作者：Oleg V. Kulikov、Gregory T. McCandless、Dumindika A. Siriwardane、Yulia V. Sevryugina、Bruce M. Novak

  DOI：10.1016/j.tetlet.2015.05.056

  日期：2015.11

  We report here the single-crystal X-ray diffraction data collected for 10 ureas bearing alkyl side chains precursors in the synthesis of chiral polycarbodiimides. X-ray data obtained could be used in constructing the model of interacting polymer chains (e.g., n-hexyl, n-heptyl, n-octyl, n-nonafluoropentyl, and n-hep-tadecafluorononyl). TGA/DSC studies confirmed relative stability of the ureas inspected. It seems probable that interdigitation pattern found in a crystal lattice of the aliphatic ureas mimics the organization of polycarbodiimide macromolecules identifiable by microscopy techniques (C) 2015 Elsevier Ltd. All rights reserved.
• Lutsenko, V. V.; Blyum, R. A.; Mikul'skene, G. V., Journal of Organic Chemistry USSR (English Translation), 1986, vol. 22, # 7, p. 1366 - 1371
  作者：Lutsenko, V. V.、Blyum, R. A.、Mikul'skene, G. V.、Mikul'skis, P. P.

  DOI：——

  日期：——