2,3-bis(4-fluorobutylthio)maleonitrile | 1360897-04-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 亚氨硫酯类
• 英文名称: 2,3-bis(4-fluorobutylthio)maleonitrile
• CAS: 1360897-04-6
• 化学式: C₁₂H₁₆F₂N₂S₂
• 分子量: 290.401
• InChiKey: BUXDLLFTEBXCFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  18.0
• 可旋转键数：
  10.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  47.58
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2,3-bis(4-fluorobutylthio)maleonitrile 在 碘 、 magnesium 、 正丁醇 作用下， 反应 20.0h， 以20%的产率得到2,3,7,8,12,13,17,18-octakis-(4-fluorobutylthio)porphyrazinatomagnesium(II)
  参考文献：
  名称：

  Synthesis, physical–chemical properties and in vitro photodynamic activity against oral cancer cells of novel porphyrazines possessing fluoroalkylthio and dietherthio substituents

  摘要：

  Novel porphyrazines possessing fluoroalkylthio and dietherthio peripheral substituents were synthesized and tested from the peripheral substituent effects on their physical-chemical properties, including metal binding abilities and solvatochromic effects. Two porphyrazines were subjected to singlet oxygen generation measurements using 1,3-diphenylisobenzofuran as a singlet oxygen scavenger and examined in vitro towards oral cancer cells. Biological investigation performed on two human squamous carcinoma cell lines derived from the tongue (HSC-3) and from the buccal mucosa (H413) revealed moderate activity and selectivity of novel magnesium(II) porphyrazine possessing peripheral 4-fluorobutylthio substituents. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.12.003
• 作为产物：
  描述：

  1-溴-4-氟丁烷 、 disodium maleonitriledithiolato 以 乙醇 为溶剂， 反应 66.0h， 以79%的产率得到2,3-bis(4-fluorobutylthio)maleonitrile
  参考文献：
  名称：

  Synthesis, physical–chemical properties and in vitro photodynamic activity against oral cancer cells of novel porphyrazines possessing fluoroalkylthio and dietherthio substituents

  摘要：

  Novel porphyrazines possessing fluoroalkylthio and dietherthio peripheral substituents were synthesized and tested from the peripheral substituent effects on their physical-chemical properties, including metal binding abilities and solvatochromic effects. Two porphyrazines were subjected to singlet oxygen generation measurements using 1,3-diphenylisobenzofuran as a singlet oxygen scavenger and examined in vitro towards oral cancer cells. Biological investigation performed on two human squamous carcinoma cell lines derived from the tongue (HSC-3) and from the buccal mucosa (H413) revealed moderate activity and selectivity of novel magnesium(II) porphyrazine possessing peripheral 4-fluorobutylthio substituents. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.12.003