4-[(2R,3S)-6-phenylmethoxy-3-[3-tri(propan-2-yl)silyloxyphenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol | 474527-68-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 4-[(2R,3S)-6-phenylmethoxy-3-[3-tri(propan-2-yl)silyloxyphenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
• CAS: 474527-68-9
• 化学式: C₃₆H₄₂O₄SSi
• 分子量: 598.879
• InChiKey: VZGLGNIBYZOBJK-XDSPJLLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.49
• 重原子数：
  42
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[(2R,3S)-6-phenylmethoxy-3-[3-tri(propan-2-yl)silyloxyphenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol 在 偶氮二甲酸二异丙酯 、 甲酸铵 、 钯 、 三苯基膦 作用下， 以 乙醇 、 水 、 乙酸乙酯 为溶剂， 生成
  参考文献：
  名称：

  10th international symposium on the synthesis and applications of isotopes and isotopically labelled compounds-the role of isotopes in pharmacokinetics and drug metabolism Session 15, Wednesday, June 17, 2009

  摘要：

  对候选新药进行 ADME 研究仍然是同位素标记化合物的主要用途之一。本次会议讨论了同位素标记（2H、3H 和 14C）化合物的合成。此外，还重点介绍了如何将 AMS 和同位素标记化合物结合起来，用于新生儿研究和护理。Copyright © 2010 John Wiley & Sons, Ltd. 版权所有。

  DOI：

  10.1002/jlcr.1769
• 作为产物：
  描述：

  4-(benzyloxy)-2-mercaptophenol 在 三乙基硅烷 、 三乙胺 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-[(2R,3S)-6-phenylmethoxy-3-[3-tri(propan-2-yl)silyloxyphenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]phenol
  参考文献：
  名称：

  Estrogen receptor ligands. Part 4: The SAR of the syn-dihydrobenzoxathiin SERAMs

  摘要：

  A series of estrogen receptor ligands based on a dihydrobenzoxathiin scaffold is described and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. The most active analogue, 22, was found to be 40-fold ERalpha selective in a competitive binding assay, and 22 demonstrated very potent in vivo antagonism of estradiol driven proliferation in an immature rat uterine weight gain assay. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.074

文献信息

• Estrogen receptor ligands. Part 4: The SAR of the syn-dihydrobenzoxathiin SERAMs
  作者：Seongkon Kim、Jane Wu、Helen Y. Chen、Elizabeth T. Birzin、Wanda Chan、Yi Tien Yang、Lawrence Colwell、Susan Li、Johanna Dahllund、Frank DiNinno、Susan P. Rohrer、James M. Schaeffer、Milton L. Hammond

  DOI：10.1016/j.bmcl.2004.03.074

  日期：2004.6

  A series of estrogen receptor ligands based on a dihydrobenzoxathiin scaffold is described and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. The most active analogue, 22, was found to be 40-fold ERalpha selective in a competitive binding assay, and 22 demonstrated very potent in vivo antagonism of estradiol driven proliferation in an immature rat uterine weight gain assay. (C) 2004 Elsevier Ltd. All rights reserved.
• 10th international symposium on the synthesis and applications of isotopes and isotopically labelled compounds-the role of isotopes in pharmacokinetics and drug metabolism Session 15, Wednesday, June 17, 2009
  作者：Matt Braun、Erminia Fontana

  DOI：10.1002/jlcr.1769

  日期：——

  Conducting ADME studies on new drug candidates remains one of the primary uses of isotopically labelled compounds. In this session, the synthesis of isotopically labelled (2H, 3H, and 14C) compounds for this purpose has been discussed. Coupling the use of AMS and isotopically labelled compounds for studies in neonatal research and care is also highlighted. Copyright © 2010 John Wiley & Sons, Ltd.

  对候选新药进行 ADME 研究仍然是同位素标记化合物的主要用途之一。本次会议讨论了同位素标记（2H、3H 和 14C）化合物的合成。此外，还重点介绍了如何将 AMS 和同位素标记化合物结合起来，用于新生儿研究和护理。Copyright © 2010 John Wiley & Sons, Ltd. 版权所有。