10-(4-Bromo-phenyl)-1,4,7-trithia-10-aza-cyclododecane | 200808-34-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻嗪类
• 英文名称: 10-(4-Bromo-phenyl)-1,4,7-trithia-10-aza-cyclododecane
• 英文别名: 10-(4-Bromophenyl)-1,4,7-trithia-10-azacyclododecane
• CAS: 200808-34-0
• 化学式: C₁₄H₂₀BrNS₃
• 分子量: 378.422
• InChiKey: AGBBGUPJNUIRMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  79.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  二苯基氯化膦 、 10-(4-Bromo-phenyl)-1,4,7-trithia-10-aza-cyclododecane 在 正丁基锂 作用下， 生成 10-(4-Diphenylphosphanyl-phenyl)-1,4,7-trithia-10-aza-cyclododecane
  参考文献：
  名称：

  4′ DIPHENYLPHOSPHINO AND BROMO DERIVATIVES OF 10-PHENYL-1,4,7-TRITHIA-10-AZA-CYCLODODECANE 4-R- C₆H₄ N(CH₂CH₂S)₂CH₂CH₂SCH₂CH₂

  摘要：

  4-Br-C6H4N(CH2CH2S)(2)CH2CH2SCH2CH2 and 4-Ph2P-C6H4N(CH2CH2S)(2)CH2CH2SCH2CH2 have been synthesized and characterized. The former cyclododcane has been obtained from the reaction between 4-BrC6H4N(CH2CH2Cl)(2) and S(CH2CH2SH)(2) in N,N-dimethylformamide containing Cs2CO3. The latter has been obtained from the former by way of a low temperature lithiumbromine exchange reaction (butyllithium) that provided the carbanion which was subsequently reacted with chlorodiphenylphosphine. In regard to characterization, X-ray methods have been used to study the former (P2(1), a = 8.356(3) Angstrom, b = 12.325(5) Angstrom, c = 16.012 (7), beta = 100.81, Z = 4), and two crystallographically independent molecules were found. In both molecules, the nitrogen atoms are nearly planar with short N-C(sp(2)) bond lengths, and, second, the sulfur atoms are in exodenate positions. For the phosphine, a P-31 signal was observed at -7.1 ppm, and this peak position was considered to be indicative of a structure involving a planar nitrogen atom.

  DOI：

  10.1080/10426509708043504
• 作为产物：
  描述：

  N,N-双(2-氯乙基)苯胺 在 tetra-N-butylammonium tribromide 、 caesium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 10-(4-Bromo-phenyl)-1,4,7-trithia-10-aza-cyclododecane
  参考文献：
  名称：

  4′ DIPHENYLPHOSPHINO AND BROMO DERIVATIVES OF 10-PHENYL-1,4,7-TRITHIA-10-AZA-CYCLODODECANE 4-R- C₆H₄ N(CH₂CH₂S)₂CH₂CH₂SCH₂CH₂

  摘要：

  4-Br-C6H4N(CH2CH2S)(2)CH2CH2SCH2CH2 and 4-Ph2P-C6H4N(CH2CH2S)(2)CH2CH2SCH2CH2 have been synthesized and characterized. The former cyclododcane has been obtained from the reaction between 4-BrC6H4N(CH2CH2Cl)(2) and S(CH2CH2SH)(2) in N,N-dimethylformamide containing Cs2CO3. The latter has been obtained from the former by way of a low temperature lithiumbromine exchange reaction (butyllithium) that provided the carbanion which was subsequently reacted with chlorodiphenylphosphine. In regard to characterization, X-ray methods have been used to study the former (P2(1), a = 8.356(3) Angstrom, b = 12.325(5) Angstrom, c = 16.012 (7), beta = 100.81, Z = 4), and two crystallographically independent molecules were found. In both molecules, the nitrogen atoms are nearly planar with short N-C(sp(2)) bond lengths, and, second, the sulfur atoms are in exodenate positions. For the phosphine, a P-31 signal was observed at -7.1 ppm, and this peak position was considered to be indicative of a structure involving a planar nitrogen atom.

  DOI：

  10.1080/10426509708043504