4,6-二氨基-1,2-二氢-1-(4-甲基苯基)-2-苯乙烯基-1,3,5-三嗪 | 139424-36-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4,6-二氨基-1,2-二氢-1-(4-甲基苯基)-2-苯乙烯基-1,3,5-三嗪
• 英文名称: 4,6-Diamino-1,2-dihydro-1-(4-methylphenyl)-2-styryl-1,3,5-triazin
• 英文别名: 1-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-2H-1,3,5-triazine-4,6-diamine
• CAS: 139424-36-5
• 化学式: C₁₈H₁₉N₅
• 分子量: 305.382
• InChiKey: SRMZTAHFCMPMJP-FMIVXFBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  80
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  反式肉桂醛 在 盐酸 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 4,6-二氨基-1,2-二氢-1-(4-甲基苯基)-2-苯乙烯基-1,3,5-三嗪
  参考文献：
  名称：

  �ber Synthese und Struktur desp-Tolylbiguanid-Zimtaldehyd-Kondensates in ethanolischer Salzs�ure

  摘要：

  4-Tolylbiguanide reacts with cinnamaldehyde in ethanolic hydrochloric acid at pH 1 to yield 4,6-diamino-1,2-dihydro-1-(4-methylphenyl)-2-styryl-1,3,5-triazin (5.HCl). The structure was established on the basis of NMR-techniques including two-dimensional experiments. A single crystal X-ray crystal structure analysis of 5 was carried out at 100 K: C18H19N5.HCl, M(r) = 341.84, triclinic, P 1, a = 9.740(4), b = 10.055(4), c = 10.077(2) angstrom, alpha = 75.60(2)-degrees, beta = 88.92(2)-degrees, gamma = 66.61(2)-degrees, V = 873.8(5) angstrom 3, Z = 2, d(x) = 1.299 g/cm3m, mu = 0.22 mm-1, R = 5.57%, R(w) = 5.56% (2451 observations, 236 parameters).

  DOI：

  10.1007/bf00823425

文献信息

• �ber Synthese und Struktur desp-Tolylbiguanid-Zimtaldehyd-Kondensates in ethanolischer Salzs�ure
  作者：Hans Wolfgang Schramm、Manfred Schubert-Zsilavecz、Ferdinand Belaj

  DOI：10.1007/bf00823425

  日期：1991.11

  4-Tolylbiguanide reacts with cinnamaldehyde in ethanolic hydrochloric acid at pH 1 to yield 4,6-diamino-1,2-dihydro-1-(4-methylphenyl)-2-styryl-1,3,5-triazin (5.HCl). The structure was established on the basis of NMR-techniques including two-dimensional experiments. A single crystal X-ray crystal structure analysis of 5 was carried out at 100 K: C18H19N5.HCl, M(r) = 341.84, triclinic, P 1, a = 9.740(4), b = 10.055(4), c = 10.077(2) angstrom, alpha = 75.60(2)-degrees, beta = 88.92(2)-degrees, gamma = 66.61(2)-degrees, V = 873.8(5) angstrom 3, Z = 2, d(x) = 1.299 g/cm3m, mu = 0.22 mm-1, R = 5.57%, R(w) = 5.56% (2451 observations, 236 parameters).