2,2-dimethyl-propanoic acid 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester | 444643-83-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 2,2-dimethyl-propanoic acid 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester
• 英文别名: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl pivalate；[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 2,2-dimethylpropanoate
• CAS: 444643-83-8
• 化学式: C₂₁H₂₀O₅
• mdl: MFCD04183434
• 分子量: 352.387
• InChiKey: AJDUZBPZZMWNBB-UHFFFAOYSA-N

物化性质

• 沸点：
  497.4±45.0 °C(Predicted)
• 密度：
  1.213±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,2-dimethyl-propanoic acid 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester 生成 2,2-dimethyl-propanoic acid 3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-2H-1-benzopyran-7-yl ester
  参考文献：
  名称：

  2H-1-benzopyran derivatives processes for their preparation and pharmaceutical compositions thereof

  摘要：

  2H-1-苯并吡喃衍生物，其制备方法以及将其用于制备预防和治疗绝经后病理的药物组合物的用途。

  公开号：

  US20040106595A1
• 作为产物：
  描述：

  刺芒柄花素 生成 2,2-dimethyl-propanoic acid 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester
  参考文献：
  名称：

  2H-1-benzopyran derivatives processes for their preparation and pharmaceutical compositions thereof

  摘要：

  2H-1-苯并吡喃衍生物，其制备方法以及将其用于制备预防和治疗绝经后病理的药物组合物的用途。

  公开号：

  US20040106595A1

文献信息

• Nickel‐Mediated Trifluoromethylation of Phenol Derivatives by Aryl C−O Bond Activation
  作者：Wei‐Qiang Hu、Shen Pan、Xiu‐Hua Xu、David A. Vicic、Feng‐Ling Qing

  DOI：10.1002/anie.202004116

  日期：2020.9.7

  trifluoromethylation reactions. Tremendous efforts have focused on copper‐ and palladium‐mediated/catalyzed trifluoromethylation of aryl halides. In contrast, no general method exists for the conversion of widely available inert electrophiles, such as phenol derivatives, into the corresponding trifluoromethylated arenes. Reported herein is a practical nickel‐mediated trifluoromethylation of phenol derivatives with readily

  三氟甲基芳烃的药物重要性的提高刺激了更有效的三氟甲基化反应的发展。大量努力集中于铜和钯介导的/催化的芳基卤化物的三氟甲基化。相反，不存在将广泛使用的惰性亲电子试剂如苯酚衍生物转化为相应的三氟甲基化芳烃的通用方法。本文报道的是苯酚衍生物与容易获得的三甲基（三氟甲基）硅烷（TMSCF 3）进行的镍介导的三氟甲基化反应。该策略依赖于PMe 3促进的氧化加成和过渡金属化以及CCl 3CN诱导的还原消除。通过将三氟甲基直接掺入芳族和杂芳族体系（包括生物相关化合物）中，已证明了这种转化的广泛用途。
• [EN] 2H-1-BENZOPYRAN DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS THEREOF<br/>[FR] DERIVES DE 2H-1-BENZOPYRAN, PROCEDES DE PREPARATION DE CES DERNIERS ET COMPOSITIONS PHARMACEUTIQUES DANS LESQUELS ILS ENTRENT
  申请人：CHIESI FARMA SPA

  公开号：WO2002059113A1

  公开（公告）日：2002-08-01

  2H-1-Benzopyran derivatives, processes for their preparation and use thereof for the preparation of pharmaceutical compositions for the prevention and treatment of postmenopausal pathologies.

  2H-1-苯并吡喃衍生物，其制备方法以及用于制备预防和治疗绝经后病理学的药物组合物的用途。
• 2H-1-benzopyran derivatives, processes for their preparation and pharmaceutical compositions thereof
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：EP1281710A1

  公开（公告）日：2003-02-05

  2H-1-benzopyran derivatives, processes for their preparation and use thereof for the preparation of pharmaceutical compositions for the prevention and treatment of postmenopausal pathologies.

  2H-1-苯并吡喃衍生物、其制备工艺及其在制备预防和治疗绝经后病症的药物组合物中的用途。
• Synthesis, pharmacological evaluation, and structure–activity relationships of benzopyran derivatives with potent SERM activity
  作者：Gabriele Amari、Elisabetta Armani、Silvia Ghirardi、Maurizio Delcanale、Maurizio Civelli、Paola Lorenza Caruso、Elisabetta Galbiati、Milco Lipreri、Silvia Rivara、Alessio Lodola、Marco Mor

  DOI：10.1016/j.bmc.2004.05.015

  日期：2004.7

  The synthesis, binding affinity for estrogen receptor subtypes (ERalpha and ERbeta) and pharmacological activity on rat uterus of a new class of potent ligands, characterized by a 3-phenylbenzopyran scaffold with a basic side chain in position 4, are reported. Some of these compounds, endowed with very high receptor affinity, showed potent inhibition of agonist-stimulated uterine growth, with no or limited proliferative effect. Binding affinity mostly depended on the nature and position of substituents at the 3-phenyl ring, while the uterine activity seems to be affected by basic chain length. Compound 9c (CHF4227) showed excellent binding affinity and antagonist activity on the uterus. The docking of benzopyran derivatives explained the structure-affinity relationships observed for 3-phenyl substitution: a small, hydrophobic 4'-substituent could interact with a small accessory binding cavity, while di-substitution at 4' and 3' led to some ERalpha selectivity. This selectivity can be ascribed to differences in amino acid composition and side chain conformation in the region accommodating the 3-phenyl ring at human ERalpha and ERbeta ligand-binding domain. (C) 2004 Elsevier Ltd. All rights reserved.
• 2H-1-BENZOPYRAN DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS THEREOF
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：EP1355906A1

  公开（公告）日：2003-10-29