4-methylsulfanyl-phenylacetyl chloride | 63327-11-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-methylsulfanyl-phenylacetyl chloride
• 英文别名: 4-methylthiophenyl acetic chloride；4-(Methylthio)phenylacetyl chloride；2-(4-methylsulfanylphenyl)acetyl chloride
• CAS: 63327-11-7
• 化学式: C₉H₉ClOS
• 分子量: 200.689
• InChiKey: HSXSJJWWKGGAKE-UHFFFAOYSA-N

物化性质

• 沸点：
  299.8±33.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-methylsulfanyl-phenylacetyl chloride 在 aluminum (III) chloride 、 Oxone 、 氢氧化钾 、 正丁基锂 、 盐酸羟胺 作用下， 以 四氢呋喃 、 乙醇 、 水 、 甲苯 为溶剂， 反应 12.15h， 生成 5-difluoromethyl-4-(4-(methylsulfonyl)phenyl)-3-phenylisoxazole
  参考文献：
  名称：

  Substituted isoxazoles for the treatment of inflammation

  摘要：

  描述了一类取代的异氧氮杂环化合物，用于治疗炎症和与炎症相关的疾病。特别感兴趣的化合物由公式（III）定义，其中R7从羟基，低烷基，羧基，卤素，低羧基烷基，低烷氧羰基烷基，低烷氧基烷基，低羧氧基烷氧基，低卤代烷基，低卤代烷基磺酰氧基，低羟基烷基，低芳基（羟基烷基），低羧基芳氧基烷基，低烷氧羰基芳氧基烷基，低环烷基，低环烷基烷基和低芳基烷基中选择；R8是一个或多个基团，独立地从氢化物，低烷基亚砜基，低烷基，氰基，羧基，低烷氧羰基，低卤代烷基，羟基，低羟基烷基，低卤代氧基，氨基，低烷基氨基，低芳基氨基，低氨基烷基，硝基，卤素，低烷氧基，氨基磺酰基和低烷硫基中独立选择；或其药学上可接受的盐。

  公开号：

  EP1223167A3
• 作为产物：
  描述：

  4-甲硫基苯乙酸 在 氯化亚砜 作用下， 反应 1.0h， 生成 4-methylsulfanyl-phenylacetyl chloride
  参考文献：
  名称：

  Exalted Resonance Demands in the Substituent Effects on the Acetolyses of 2-Arylethyl Trifluoromethanesulfonates Destabilized by CN and CF₃Groups

  摘要：

  通过使用LArSR方程研究了2-芳基-1-氰基-1-(三氟甲基)乙基三氟甲烷磺酸酯（α-OTf）和2-芳基-2-氰基-2-(三氟甲基)乙基三氟甲烷磺酸酯（β-OTf）的醋酸解离速率的取代基效应。得到的ρ值和r+值分别为α-OTf的ρ = −3.28，r+ = 0.98，以及β-OTf的ρ = −3.48，r+ = 0.93。获得的ρ值与典型的芳基辅助的溶剂解离相当，但r+值要大得多。较大的r+值表明，在去活化的芳基辅助溶剂解离中，酯键的断裂得到了β-芳基团的强力参与的帮助。

  DOI：

  10.1246/bcsj.82.254

文献信息

• Exalted Resonance Demands in the Substituent Effects on the Acetolyses of 2-Arylethyl Trifluoromethanesulfonates Destabilized by CN and CF₃Groups
  作者：Satoshi Usui、Shoko Tsuboya、Yukihiro Umezawa、Ken Hazama、Mutsuo Okamura

  DOI：10.1246/bcsj.82.254

  日期：2009.2.15

  Substituent effects on the acetolysis rates of 2-aryl-1-cyano-1-(trifluoromethyl)ethyl trifluoromethanesulfonates (α-OTf) and 2-aryl-2-cyano-2-(trifluoromethyl)ethyl trifluoromethanesulfonates (β-OTf) were investigated by using LArSR equation. The obtained ρ and r+ values were ρ = −3.28, r+ = 0.98 and ρ = −3.48, r+ = 0.93 for the acetolysis of α-OTf and β-OTf, respectively. The obtained ρ values are comparable to those for typical aryl-assisted solvolyses, but the r+ values are much larger. The large r+ values suggest that the ester bond cleavages in the deactivated aryl-assisted solvolyses are assisted by the strong participation of the β-aryl group.

  通过使用LArSR方程研究了2-芳基-1-氰基-1-(三氟甲基)乙基三氟甲烷磺酸酯（α-OTf）和2-芳基-2-氰基-2-(三氟甲基)乙基三氟甲烷磺酸酯（β-OTf）的醋酸解离速率的取代基效应。得到的ρ值和r+值分别为α-OTf的ρ = −3.28，r+ = 0.98，以及β-OTf的ρ = −3.48，r+ = 0.93。获得的ρ值与典型的芳基辅助的溶剂解离相当，但r+值要大得多。较大的r+值表明，在去活化的芳基辅助溶剂解离中，酯键的断裂得到了β-芳基团的强力参与的帮助。
• BENZOTHIAZOLYL THIENOPYRIDINE DERIVATIVES AND USES THEREOF
  申请人：Gregor Paul

  公开号：US20100298370A1

  公开（公告）日：2010-11-25

  Novel benzothiazolyl thienopyridine compounds are provided and pharmaceutical compositions comprising benzothiazolyl thienopyridine compounds. The benzothiazolyl thienopyridine compounds are capable of inhibiting the interactions between vascular endothelial growth factor (VEGF) and heparan sulfate glycosaminoglycans (HS-GAGs), and are useful for prevention or treatment of diseases and disorders such as inflammation, autoimmune diseases and cancer.

  提供了新型苯并噻唑基噻吡啶化合物以及含有苯并噻唑基噻吡啶化合物的药物组合物。这些苯并噻唑基噻吡啶化合物能够抑制血管内皮生长因子（VEGF）与肝素硫酸甘露聚糖（HS-GAGs）之间的相互作用，可用于预防或治疗炎症、自身免疫疾病和癌症等疾病和疾病。
• Substituted imidazo 1,2a}azines as selective inhibitors of cox-2
  申请人：Laboratorios S.A.L.V.A.T., S.A.

  公开号：US06670365B1

  公开（公告）日：2003-12-30

  The invention refers to new compounds of formula (I), wherein A and B are selected from the group consisting of N and CH, with the condition that when A is N, B is N; R1 is selected from the group consisting of CH3 and NH2; R2 and R3 are selected from the group consisting of H, CH3, Br, Cl, COCH3 and OCH3; and R4, R5 and R6, are selected from the group consisting of H, F, Cl, Br, (C1-C3)-alkyl, trifluoromethyl, (C1-C3)-alkoxy and trifluoromethoxy. Compounds of formula (I) are prepared by reaction of a substituted aminoazine with a substituted 2-bromo-2-(4-R1-sulfonylphenyl)-1-phenylethanone in a polar solvent. These new compounds inhibit COX-2 with high selectivity over COX-1. They are useful for the treatment of inflamation and/or cyclooxygenase-mediated diseases, having the additional advantage of a reduced potencial for ulcerogenic effects.

  该发明涉及公式（I）的新化合物，其中A和B选自N和CH的组，条件是当A为N时，B为N；R1选自CH3和NH2的组；R2和R3选自H、CH3、Br、Cl、COCH3和OCH3的组；R4、R5和R6选自H、F、Cl、Br、（C1-C3）-烷基、三氟甲基、（C1-C3）-烷氧基和三氟甲氧基的组。通过在极性溶剂中将取代的氨基嘧啶与取代的2-溴-2-(4-R1-磺酰基苯基)-1-苯基乙酮反应制备公式（I）的这些新化合物。这些新化合物对COX-2具有高选择性抑制作用，而对COX-1具有较低影响。它们可用于治疗炎症和/或环氧合酶介导的疾病，具有减少溃疡作用的额外优势。
• INDAZOLES SUBSTITUTED WITH1,1-DIOXOISOTHIAZOLIDINE USEFUL AS INHIBITORS OF CELL PROLIFERATION
  申请人：——

  公开号：US20030149034A1

  公开（公告）日：2003-08-07

  The present invention relates to an indazole derivative, pharmaceutically acceptable salt, solvated product and isomer thereof substituted with 1,1-dioxoisothiazolidine which are useful as inhibitors for Cyclin Dependent Kinase (CDK). The present invention also relates to an agent for inhibiting and treating diseases involving cell proliferation, e.g., cancer, inflammation, restenosis, angiogenesis, etc. which comprises the compound of formula (1) as an active ingredient together with a pharmaceutically acceptable carrier.

  本发明涉及一种与1,1-二氧异噻唑啉基取代的吲唑啉衍生物、药用可接受的盐、溶剂化产物和同分异构体，其作为 Cyclin Dependent Kinase (CDK) 的抑制剂。本发明还涉及一种用于抑制和治疗涉及细胞增殖的疾病，例如癌症、炎症、再狭窄、血管生成等的药剂，其包括化合物（1）的配方作为活性成分，与药用可接受的载体一起使用。
• [EN] HERBICIDAL COMPOUNDS<br/>[FR] COMPOSÉS HERBICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2015128424A1

  公开（公告）日：2015-09-03

  The present invention relates to compounds of Formula (I), or an agronomically acceptable salt of said compounds wherein A1, A2, R1, R2, R3 and R4 are as defined herein. The invention further relates to herbicidal compositions which comprise a compound of Formula (I), to their use for controlling weeds, in particular in crops of useful plants, and to intermediates used to synthesise said compounds.

  本发明涉及化合物的公式(I)，或者该化合物的农业上可接受的盐，其中A1、A2、R1、R2、R3和R4如本文所定义。该发明还涉及含有公式(I)化合物的除草剂组合物，用于控制杂草，特别是在有用植物的作物中，并且涉及用于合成上述化合物的中间体。