2,2-dimethyl-propionic acid 2,3-dibromo-benzo[b]thiophen-6-yl ester | 648906-00-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2,2-dimethyl-propionic acid 2,3-dibromo-benzo[b]thiophen-6-yl ester
• 英文别名: (2,3-dibromo-1-benzothiophen-6-yl) 2,2-dimethylpropanoate
• CAS: 648906-00-7
• 化学式: C₁₃H₁₂Br₂O₂S
• 分子量: 392.111
• InChiKey: HCEXGYAOEGDRPR-UHFFFAOYSA-N

物化性质

• 沸点：
  434.8±40.0 °C(Predicted)
• 密度：
  1.685±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-propionic acid 2,3-dibromo-benzo[b]thiophen-6-yl ester 在 palladium diacetate 、 palladium dihydroxide 氢氧化钾 、 titanium(III) chloride 、 potassium tert-butylate 、 双氧水 、 甲酸铵 、 sodium hydride 、 cesium fluoride 、 三氟乙酸 、 三环己基膦 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 反应 4.0h， 生成 2-(4-methanesulfonyl-phenyl)-3-[4-(2-piperidin-1-yl-ethoxy)-phenoxy]-benzo[b]thiophen-6-ol
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044
• 作为产物：
  描述：

  6-甲氧基苯并噻吩 在 溴 、 乙硫醇钠 作用下， 生成 2,2-dimethyl-propionic acid 2,3-dibromo-benzo[b]thiophen-6-yl ester
  参考文献：
  名称：

  Structure–activity relationships of SERMs optimized for uterine antagonism and ovarian safety

  摘要：

  Structure-activity relationship studies are described, which led to the discovery of novel selective estrogen receptor modulators (SERMs) for the potential treatment of uterine fibroids. The SAR studies focused on limiting brain exposure and were guided by computational properties. Compounds with limited impact on the HPO axis were selected using serum estrogen levels as a biomarker for ovarian stimulation. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.044

文献信息

• [EN] SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP<br/>[FR] MODULATEURS SELECTIFS DES RECEPTEURS OESTROGENIQUES CONTENANT UN GROUPE PHENYLSULFONYLE
  申请人：LILLY CO ELI

  公开号：WO2004009086A1

  公开（公告）日：2004-01-29

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及式I的选择性雌激素受体调节剂或其药用酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤。
• Selective estrogen receptor modulators containing a phenylsulfonyl group
  申请人：Dally Dean Robert

  公开号：US20060183736A1

  公开（公告）日：2006-08-17

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及式I的选择性雌激素受体调节剂或其药物酸盐加合物；例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤/平滑肌瘤。
• SELECTIVE ESTROGEN RECEPTOR MODULATORS CONTAINING A PHENYLSULFONYL GROUP
  申请人：Dally Robert Dean

  公开号：US20080214612A1

  公开（公告）日：2008-09-04

  The present invention relates to a selective estrogen receptor modulator of formula I or a pharmaceutical acid addition salt thereof; useful, e.g., for treating endometriosis and/or uterine leiomyoma/leiomyomata.

  本发明涉及公式I的选择性雌激素受体调节剂或其药物酸盐，例如，用于治疗子宫内膜异位症和/或子宫平滑肌瘤/肌瘤。
• [EN] SUBSTITUTED BENZOTHIOPHENE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS DE BENZOTHIOPHÈNE SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：MERCK SHARP & DOHME LLC

  公开号：WO2023121939A1

  公开（公告）日：2023-06-29

  Provided are novel Substituted Thiophene Derivatives of Formula (I) and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, R4, and R7are as defined herein, as well as compositions comprising at least one Substituted Thiophene Derivative, and methods of using the Substituted Thiophene Derivatives for treating or preventing cancer in a patient.

  本文提供了新颖的式 (I) 取代的噻吩衍生物及其药学上可接受的盐，其中 R1、R2、R3、R4 和 R7 如本文所定义；还提供了包含至少一种取代的噻吩衍生物的组合物，以及使用取代的噻吩衍生物治疗或预防患者癌症的方法。
• US7399867B2
  申请人：——

  公开号：US7399867B2

  公开（公告）日：2008-07-15