2,4,5-三甲基异硫氰酸苯酯 | 19241-18-0

• 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: 2,4,5-三甲基异硫氰酸苯酯
• 英文名称: 2,4,5-trimethyl-phenyl isothiocyanate
• 英文别名: 2,4,5-Trimethyl-phenylisothiocyanat；2.4.5-Trimethyl-phenylsenfoel；2,4,5-trimethylphenyl-isothiocyanate；2.4.5-Trimethylphenyl-isothiocyanat；2,4,5-Trimethylphenyl isothiocyanate；1-isothiocyanato-2,4,5-trimethylbenzene
• CAS: 19241-18-0
• 化学式: C₁₀H₁₁NS
• mdl: MFCD00041065
• 分子量: 177.27
• InChiKey: STZONCTUVBZNCF-UHFFFAOYSA-N

物化性质

• 熔点：
  22 °C
• 沸点：
  150 °C
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT-HARMFUL
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 2811
• 海关编码：
  2930909090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  2,4,5-三甲基异硫氰酸苯酯 在 氨 、 三甲基铝 、 氯化铵 作用下， 以 甲醇 、 丙酮 、 甲苯 为溶剂， 反应 12.0h， 生成 4-[2-(2,4,5-trimethylphenyl)aminothiazol-4-yl]-5-methylthiothiophene-2-carboxamidine
  参考文献：
  名称：

  Synthesis of thiophene-2-carboxamidines containing 2-amino-thiazoles and their biological evaluation as urokinase inhibitors

  摘要：

  The serine protease urokinase (uPa) has been implicated in the progression of both breast and prostate cancer. Utilizing structure based design, the synthesis of a series of substituted 4-[2-amino- 1,3-thiazolyl]-thiophene-2-carboxamidine is described. Further optimization of this series by substitution of the terminal amine yielded urokinase inhibitors with excellent activities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00102-0
• 作为产物：
  描述：

  硫光气 、 2,4,5-三甲基苯胺 在 水 作用下， 生成 2,4,5-三甲基异硫氰酸苯酯
  参考文献：
  名称：

  Dyson; George, Journal of the Chemical Society, 1924, vol. 125, p. 1704

  摘要：

  DOI：

文献信息

• Use of 2-thioxo-imidazolin-4-one derivatives in the treatment of
  申请人：American Home Products Corporation

  公开号：US05554607A1

  公开（公告）日：1996-09-10

  A method for increasing the HDL cholesterol concentration in the blood of a mammal in need of increased HDL cholesterol blood concentration, which comprises administering to said mammal, orally or parenterally, a compound of formula I: ##STR1## wherein R is alkyl; a substituted or unsubstituted aromatic N, O or S heterocycle; substituted or unsubstituted aryl, arylalkyl, benzhydryl or indanyl, in which the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkyl or hydroxy; and R.sup.1 is aryl, alkyl, alkenyl, alkynyl or substituted aryl where the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkoxy or hydroxy.

  一种用于增加需要增加高密度脂蛋白胆固醇血浓度的哺乳动物血液中HDL胆固醇浓度的方法，包括向所述哺乳动物口服或静脉注射化合物I的步骤：##STR1##其中R为烷基；取代或未取代的芳香族N、O或S杂环；取代或未取代的芳基、芳基烷基、苯基甲基或茚基，在其中取代基是从烷基、烷氧基、烷硫基、烯基、炔基、卤素、全氟烷基、全氟烷基或羟基组成的群中独立选择的一到三个成员；以及R.sup.1为芳基、烷基、烯基、炔基或取代芳基，其中取代基是从烷基、烷氧基、烷硫基、烯基、炔基、卤素、全氟烷基、全氟烷氧基或羟基组成的群中独立选择的一到三个成员。
• 2-thioxo-imidazolidin-4-one derivatives
  申请人：American Home Products Corporation

  公开号：US05861517A1

  公开（公告）日：1999-01-19

  The compound of formula I: ##STR1## in which R.sup.1 is alkyl or alkenyl; R.sup.2 is alkyl and R.sup.3 and R.sup.4 are, independently, hydrogen or alkyl; or R.sup.2 is hydrogen and R.sup.3 and R.sup.4 taken together are ortho substituted trimethylene or tetramethylene are useful for increasing blood serum HDL levels.

  化合物的化学式为I：##STR1## 其中R.sup.1是烷基或烯基；R.sup.2是烷基，R.sup.3和R.sup.4分别是氢或烷基；或者R.sup.2是氢，R.sup.3和R.sup.4结合在一起是邻位取代的三亚甲基或四亚甲基，对增加血清中的高密度脂蛋白水平有用。
• [EN] 2-THIOXO-IMIDAZOLIDIN-4-ONE DERIVATIVES AND THEIR USE FOR INCREASING HDL CHOLESTEROL CONCENTRATION<br/>[FR] DERIVES 2-THIOXO-IMIDAZOLIN-4-ONE ET LEUR UTILISATION POUR AUGMENTER LA CHOLESTEROLEMIE A LIPOPROTEINE DE HAUTE DENSITE
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：WO1997019932A1

  公开（公告）日：1997-06-05

  (EN) Compounds and a method for increasing the HDL cholesterol concentration in the blood of a mammal in need of increased HDL cholesterol blood concentration, which comprises administering to said mammal, orally or parenterally, a compound of formula (I) wherein R is alkyl; a substituted or unsubstituted aromatic N, O or S heterocycle; substituted or unsubstituted aryl, arylalkyl, benzhydryl or indanyl, in which the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkoxy or hydroxy; and R1 is aryl, alkyl, alkenyl, alkynyl or substituted aryl where the substituents are one to three members independently selected from the group consisting of alkyl, alkoxy, alkylthio, alkenyl, alkynyl, halo, perfluoroalkyl, perfluoroalkoxy or hydroxy.(FR) Composés et procédé permettant d'augmenter la concentration en cholestérol à lipoprotéines de haute densité (HDL) dans le sang d'un mammifère nécessitant une concentration accrue de cholestérol HDL, ledit procédé consistant à administrer audit mammifère, par voie orale ou parentérale, un composé de formule (I). Dans la formule (I), R représente alkyle; un hétérocycle N, O, ou S aromatique substitué ou non; aryle, arylalkyle, benzhydryle ou indanyl substitué ou non dans lequel les substituants peuvent être un, deux ou trois éléments indépendamment sélectionnés dans le groupe formé par: alkyle, alcoxy, akylthio, alcényle, alcynyle, halo, perfluoroalkyle, perfluoroalcoxy ou hydroxy; et R1 représente aryle, alkyle, alcényle, alcynyle ou aryle substitué dans lequel les substituants peuvent être un, deux ou trois éléments indépendamment sélectionnés dand le groupe formé par: alkyle, alcoxy, alkythio, alcényle, alcynyle, halo, perfluoroalkyle, perfluoroalcoxy ou hydroxy.

  化合物和一种方法，用于增加需要增加高密度脂蛋白胆固醇血浓度的哺乳动物的血液中的高密度脂蛋白胆固醇浓度，该方法包括向该哺乳动物口服或静脉注射式给予式(I)的化合物，其中R是烷基; 取代或未取代的芳香族N，O或S杂环; 取代或未取代的芳基，芳基烷基，苯基甲基或吲哚基，其中取代基是从烷基，烷氧基，烷硫基，烯基，炔基，卤素，全氟烷基，全氟烷氧基或羟基中独立选择的一到三个成员; 而R1是芳基，烷基，烯基，炔基或取代芳基，其中取代基是从烷基，烷氧基，烷硫基，烯基，炔基，卤素，全氟烷基，全氟烷氧基或羟基中独立选择的一到三个成员。
• Design, Synthesis, and Biological Evaluation of Thio-Containing Compounds with Serum HDL-Cholesterol-Elevating Properties
  作者：Hassan Elokdah、Theodore S. Sulkowski、Magid Abou-Gharbia、John A. Butera、Sie-Yearl Chai、Geraldine R. McFarlane、Mar-Lee McKean、John L. Babiak、Steven J. Adelman、Elaine M. Quinet

  DOI：10.1021/jm030219z

  日期：2004.1.1

  A novel series of substituted sulfanyldihydroimidazolones (1) that modulates high-density lipoprotein cholesterol (HDL-C) has been reported to have HDL-elevating properties in several animal models. Concerns about the chemical and metabolic stability of I directed us to explore the structure-activity relationship (SAR) of a related series of substituted thiohydantoins (2). Expansion of the scope of the thiohydantoin series led to exploration of compounds in related thio-containing ring systems 3-7 and the N-cyanoguanidine derivative 8. Compounds were tested sequentially in three animal models to assess their HDL-C elevating efficacy and safety profiles. Further evaluation of selected compounds in a dose-response paradigm culminated in the identification of compound 2.39 as a candidate compound for advanced preclinical. studies.
• Dyson; Hunter, Journal of the Society of Chemical Industry, 1926, vol. 45, p. 84 T
  作者：Dyson、Hunter

  DOI：——

  日期：——

表征谱图