| 944920-75-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 944920-75-6
• 化学式: C₁₁H₁₃ClNO₄PS
• 分子量: 321.721
• InChiKey: RCKSKHXNDUMEQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.17
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  61.6
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  以 氯仿 、 乙腈 为溶剂， 反应 20.0h， 生成 1-[(2R,4S)-5,5-dimethyl-4-(4-nitrophenyl)-2-sulfanylidene-1,3,2lambda5-dioxaphosphinan-2-yl]-3-(pyridin-3-ylmethyl)thiourea
  参考文献：
  名称：

  The Synthesis and Biological Activities of N-(3-pyridylmethyl) N ′-(trans-2-thio-4-substitutedphenyl- 5,5-dimethyl-1,3,2-dioxaphosphinane-2-yl)thioureas

  摘要：

  A series of novel title compounds were synthesized by the addition reaction of trans 2-isothiocyano-4-substitutedphenyl-5,5-dimethyl-1,3,2-dioxaphosphinane-2-sulfide to 3-aminomethylpyridine or 2-chloro-5-amino methylpyridine. Their structures were confirmed by H-1 NMR, P-31 NMR, IR, MS, and elemental analyses. Results of preliminary bioassay showed that all new compounds possess good fungicidal activity and insecticidal activity to some extent.

  DOI：

  10.1080/10426500500542968
• 作为产物：
  描述：

  对硝基苯甲醛 在 氢氧化钾 、 三氯氧磷 作用下， 以 四氯化碳 、 乙醇 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Asymmetric Cyclic Phosphorothonamides Containing Substituted Pyridine

  摘要：

  In order to find high-acitivity and low-toxicity pesticidal lead compounds, a type of novel, asymmetric cyclic phosphorothonamides containing substituted pyridine were synthesized via the condensation reactions of 2-chloro-4-substitutedphenyl-5,5-dimethyl-1,3,2-dioxaphosphinane 2-sulfide with 3-aminomethylpyridine. The cis and trans isomers of the products were isolated by column chromatography on silica gel. The structures of the products were characterized by H-1 NMR, P-31 NMR, MS, and elemental analyses. The configuration of 3a was determined by X-ray diffraction analysis. The results of the preliminary bioassay showed that the new compounds possess potential fungicidal activities.

  DOI：

  10.1080/10426500600864296