2-(4-Chlorophenoxy)ethanethiol | 1016508-80-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4-Chlorophenoxy)ethanethiol
• CAS: 1016508-80-7
• 化学式: C₈H₉ClOS
• mdl: MFCD09807598
• 分子量: 188.678
• InChiKey: XMRBBCLFFFQZDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  10.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(4-Chlorophenoxy)ethanethiol 在 盐酸 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙醚 为溶剂， 反应 19.0h， 生成 4-{2-[(4-{[2-(4-chlorophenoxy)ethyl]thio}-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]ethyl}phenol hydrochloride
  参考文献：
  名称：

  A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor β

  摘要：

  A series of 1,3,5-triazine-based estrogen receptor (ER) modulators that are modestly selective for the ERbeta subtype are reported. Compound 1, which displayed modest potency and selectivity for ERbeta vs ERalpha, was identified via high-throughput screening utilizing an ERbeta SPA-based binding assay. Subsequent analogue preparation resulted in the identification of compounds such as 21 and 43 that display 25- to 30-fold selectivity for ERbeta with potencies in the 10-30 nM range. These compounds profile as full antagonists at ERbeta and weak partial agonists at ERalpha in a cell-based reporter gene assay. In addition, the X-ray crystal structure of compound 15 complexed with the ligand binding domain of ERbeta has been solved and was utilized in the design of more conformationally restrained analogues such as 31 in an attempt to increase selectivity for the ERbeta subtype.

  DOI：

  10.1021/jm020291h
• 作为产物：
  描述：

  1-(2-溴乙氧基)-4-氯苯 在 sodium hydroxide 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 2-(4-Chlorophenoxy)ethanethiol
  参考文献：
  名称：

  A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor β

  摘要：

  A series of 1,3,5-triazine-based estrogen receptor (ER) modulators that are modestly selective for the ERbeta subtype are reported. Compound 1, which displayed modest potency and selectivity for ERbeta vs ERalpha, was identified via high-throughput screening utilizing an ERbeta SPA-based binding assay. Subsequent analogue preparation resulted in the identification of compounds such as 21 and 43 that display 25- to 30-fold selectivity for ERbeta with potencies in the 10-30 nM range. These compounds profile as full antagonists at ERbeta and weak partial agonists at ERalpha in a cell-based reporter gene assay. In addition, the X-ray crystal structure of compound 15 complexed with the ligand binding domain of ERbeta has been solved and was utilized in the design of more conformationally restrained analogues such as 31 in an attempt to increase selectivity for the ERbeta subtype.

  DOI：

  10.1021/jm020291h

文献信息

• [EN] ANALOGOUS COMPOUNDS OF STROBILURINES AND THEIR USE AS ACARICIDES AND INSECTICIDES<br/>[FR] COMPOSES ANALOGUES AUX STROBILURINES ET LEUR UTILISATION EN TANT QU'ACARICIDES ET INSECTICIDES
  申请人：ISAGRO RICERCA SRL

  公开号：WO2003087032A1

  公开（公告）日：2003-10-23

  Compounds are described, having general formula (I) and their use as acaricides, insecticides and/or fungicides.

  描述了通式（I）的化合物，并且它们被用作杀螨剂、杀虫剂和/或杀菌剂。
• Analogous compounds of strobilurines and their use as acaricides and insecticides
  申请人：Venturini Isabella

  公开号：US20060235075A1

  公开（公告）日：2006-10-19

  Compounds are described, having general formula (I) and their use as acaricides, insecticides and/or fungicides.

  描述了具有通式（I）的化合物，并且它们被用作杀螨剂、杀虫剂和/或杀菌剂。
• ANALOGOUS COMPOUNDS OF STROBILURINES AND THEIR USE AS ACARICIDES AND INSECTICIDES
  申请人：Isagro Ricerca S.r.l.

  公开号：EP1494991A1

  公开（公告）日：2005-01-12
• US7435844B2
  申请人：——

  公开号：US7435844B2

  公开（公告）日：2008-10-14
• A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor β
  作者：Brad R. Henke、Thomas G. Consler、Ning Go、Ron L. Hale、Dana R. Hohman、Stacey A. Jones、Amy T. Lu、Linda B. Moore、John T. Moore、Lisa A. Orband-Miller、R. Graham Robinett、Jean Shearin、Paul K. Spearing、Eugene L. Stewart、Philip S. Turnbull、Susan L. Weaver、Shawn P. Williams、G. Bruce Wisely、Millard H. Lambert

  DOI：10.1021/jm020291h

  日期：2002.12.1

  A series of 1,3,5-triazine-based estrogen receptor (ER) modulators that are modestly selective for the ERbeta subtype are reported. Compound 1, which displayed modest potency and selectivity for ERbeta vs ERalpha, was identified via high-throughput screening utilizing an ERbeta SPA-based binding assay. Subsequent analogue preparation resulted in the identification of compounds such as 21 and 43 that display 25- to 30-fold selectivity for ERbeta with potencies in the 10-30 nM range. These compounds profile as full antagonists at ERbeta and weak partial agonists at ERalpha in a cell-based reporter gene assay. In addition, the X-ray crystal structure of compound 15 complexed with the ligand binding domain of ERbeta has been solved and was utilized in the design of more conformationally restrained analogues such as 31 in an attempt to increase selectivity for the ERbeta subtype.