2,4-dichlorobenzalpinacolone | 58344-25-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 2,4-dichlorobenzalpinacolone
• 英文别名: 1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
• CAS: 58344-25-5
• 化学式: C₁₃H₁₄Cl₂O
• 分子量: 257.16
• InChiKey: PYXLGFRIFJEGRL-UHFFFAOYSA-N

物化性质

• 沸点：
  362.6±27.0 °C(Predicted)
• 密度：
  1.182±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,4-dichlorobenzalpinacolone 在 Raney-nickel 氢气 作用下， 以 乙酸乙酯 为溶剂， 反应 16.0h， 生成 4,4-dimethyl-1-(2',4'-dichlorophenyl)-pentan-3-one
  参考文献：
  名称：

  [EN] ANTIFUNGAL 1, 2, 4-TRIAZOLYL DERIVATIVES HAVING A 5- SULFUR SUBSTITUENT
  [FR] DERIVES TRIAZOLYLE ANTIFONGIQUES 1, 2, 4 AYANT UN SUBSTITUANT 5-SOUFRE

  摘要：

  本发明涉及以下定义的新型三唑化合物的结构式(I)和(II)，以及含有它们的农药和药物组合物，以及它们作为杀菌剂、抗真菌剂、抗癌剂和抗病毒剂的用途。

  公开号：

  WO2010146113A1
• 作为产物：
  描述：

  频哪酮 、 2,4-二氯苯甲醛 以 乙醇 、 sodium hydroxide 为溶剂， 反应 24.0h， 以105.5 g (82%) of tert-butyl 2,4-dichlorostyryl ketone are obtained的产率得到2,4-dichlorobenzalpinacolone
  参考文献：
  名称：

  Azolylethylcyclopropanes and their use thereof as crop protection agents

  摘要：

  ##STR1##其中A为C.sub.1 -C.sub.6-烷基，C.sub.3 -C.sub.6-环烷基，C.sub.3 -C.sub.6-环烯基或四氢吡喃基，每个基团都是未取代的或经过卤素、硝基、苯氧基、氨基、烷基或含有1至4个碳原子的卤代烷基的单、双或三取代基团，X为N。该化合物的酸加成盐和金属络合物可被植物耐受，含有这些化合物的杀菌剂和生长调节剂。

  公开号：

  US05057532A1

文献信息

• Production of triazolylvinyl ketones
  申请人：Sumitomo Chemical Company, Limited

  公开号：US04379921A1

  公开（公告）日：1983-04-12

  A process for producing a triazolylvinyl ketone compound of the formula: ##STR1## wherein X is a hydrogen or chlorine atom, comprising heating a compound of the formula: ##STR2## wherein X is as defined above. The triazolylvinyl ketone compound is useful as agricultural fungicides.

  一种生产三唑基乙烯酮化合物的方法，其化学式为：##STR1## 其中X是氢原子或氯原子，包括加热化学式为：##STR2## 的化合物，其中X如上所定义。三唑基乙烯酮化合物可用作农业杀菌剂。
• Antifungal 1,2,4-triazolyl derivatives having a 5-sulfur subtituent
  申请人：Renner Jens

  公开号：US20120088664A1

  公开（公告）日：2012-04-12

  The present invention relates to novel triazole compounds of the formulae I and II as defined below which carry a sulfur substituent, to agricultural compositions containing them, to their use as fungicides and to intermediate compounds used in the method of producing them.

  本发明涉及以下式I和II的新型三唑化合物，其具有硫代基团，包含它们的农业组合物，它们作为杀菌剂的用途以及用于制备它们的中间化合物。
• Design, synthesis and neuraminidase inhibitory activity of N-(5-benzyl-4-(tert-butyl)thiazol-2-yl)benzamides
  作者：Zhilin Wu、Junmei Peng、Aixi Hu、Jiao Ye、Guoxi Li

  DOI：10.1007/s00044-015-1487-5

  日期：2016.2

  A series of N-(5-benzyl-4-(tert-butyl)thiazol-2-yl)benzamides were synthesized and the structures were characterized by H-1 NMR, MS and elemental analyses. The crystal structures of compounds F5 and F16 were determined by single-crystal X-ray diffraction. The neuraminidase inhibitory activities of compounds F1-F32 were evaluated in vitro at the concentration of 40 mu g/mL. The results indicated that compounds F8, F26 and F32 exhibited most potent inhibitory activity against NA. Molecular docking was performed by LeDock to further explain the structure-activity relationship of compound F26. The docking modeling showed that compound F26 was in good combination with oseltamivir binding sites of NA and could be a potential NA inhibitor agent.
• [EN] ANTIFUNGAL 1, 2, 4-TRIAZOLYL DERIVATIVES HAVING A 5- SULFUR SUBSTITUENT<br/>[FR] DERIVES TRIAZOLYLE ANTIFONGIQUES 1, 2, 4 AYANT UN SUBSTITUANT 5-SOUFRE
  申请人：BASF SE

  公开号：WO2010146113A1

  公开（公告）日：2010-12-23

  The present invention relates to novel triazole compounds of the formulae (I) and (II) as defined below, to agricultural and pharmaceutical compositions containing them and to their use as fungicides, antimycotic, anticancer and antiviral agents.

  本发明涉及以下定义的新型三唑化合物的结构式(I)和(II)，以及含有它们的农药和药物组合物，以及它们作为杀菌剂、抗真菌剂、抗癌剂和抗病毒剂的用途。
• Azolylethylcyclopropanes and their use thereof as crop protection agents
  申请人：BASF Aktiengesellschaft

  公开号：US05057532A1

  公开（公告）日：1991-10-15

  ##STR1## where A is C.sub.1 -C.sub.6 -alkyl, C.sub.3 -C.sub.6 -cycloalkyl, C.sub.3 -C.sub.6 -cycloalkenyl or tetrahydropyranyl, each of which is unsubstituted or mono- to trisubstituted by halogen, nitro, phenoxy, amino, alkyl or haloalkyl having 1 to 4 carbon atoms in each case, and X is N, and their acid addition salts and metal complexes which are tolerated by plants, and fungicides and growth regulators containing these compounds.

  ##STR1##其中A为C.sub.1 -C.sub.6-烷基，C.sub.3 -C.sub.6-环烷基，C.sub.3 -C.sub.6-环烯基或四氢吡喃基，每个基团都是未取代的或经过卤素、硝基、苯氧基、氨基、烷基或含有1至4个碳原子的卤代烷基的单、双或三取代基团，X为N。该化合物的酸加成盐和金属络合物可被植物耐受，含有这些化合物的杀菌剂和生长调节剂。