ethyl 2-amino-2-(2-fluorophenyl)acetate | 500772-76-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 2-amino-2-(2-fluorophenyl)acetate
• CAS: 500772-76-9
• 化学式: C₁₀H₁₂FNO₂
• 分子量: 197.209
• InChiKey: VBUGKWGXLIAYNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 2-amino-2-(2-fluorophenyl)acetate 在 三乙胺 、 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Pd-Catalyzed Divergent C(sp²)–H Activation/Cycloimidoylation of 2-Isocyano-2,3-diarylpropanoates

  摘要：

  A Pd-catalyzed site-selective C(sp(2))-H activation/cycloimidoylation of 2-isocyano-2,3-diarylpropanoates to construct diverse cyclic imine products has been developed. Six-membered 3,4-dihydroisoquinolines containing a C3 quaternary carbon center were generated dominantly by using bulky Ad(2)Pn-Bu as a ligand, while five-membered 1,1-disubstituted 1H-isoindoles were formed preferentially in the presence of bidentate phosphine ligand DPPB. The selectivity for 1H-isoindole formation was enhanced by using steric hindered aryl iodides. DFT calculations suggested that the experimentally observed ligand-controlled selectivity was a result of trans effect.

  DOI：

  10.1021/acs.orglett.8b00346
• 作为产物：
  描述：

  在 三苯基膦 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 ethyl 2-amino-2-(2-fluorophenyl)acetate
  参考文献：
  名称：

  Pd-Catalyzed Divergent C(sp²)–H Activation/Cycloimidoylation of 2-Isocyano-2,3-diarylpropanoates

  摘要：

  A Pd-catalyzed site-selective C(sp(2))-H activation/cycloimidoylation of 2-isocyano-2,3-diarylpropanoates to construct diverse cyclic imine products has been developed. Six-membered 3,4-dihydroisoquinolines containing a C3 quaternary carbon center were generated dominantly by using bulky Ad(2)Pn-Bu as a ligand, while five-membered 1,1-disubstituted 1H-isoindoles were formed preferentially in the presence of bidentate phosphine ligand DPPB. The selectivity for 1H-isoindole formation was enhanced by using steric hindered aryl iodides. DFT calculations suggested that the experimentally observed ligand-controlled selectivity was a result of trans effect.

  DOI：

  10.1021/acs.orglett.8b00346

文献信息

• Site-Selective γ-C(sp³)−H and γ-C(sp²)−H Arylation of Free Amino Esters Promoted by a Catalytic Transient Directing Group
  作者：Hua Lin、Chao Wang、Thomas D. Bannister、Theodore M. Kamenecka

  DOI：10.1002/chem.201802465

  日期：2018.7.5

  The first selective PdII‐catalysed γ‐C(sp3)−H and γ‐C(sp2)−H arylation of free amino esters using a commercially available catalytic transient directing group. A variety of free amino esters, including α‐amino esters and β‐amino esters, amino monoesters and amino bis‐esters, are shown to react with a diverse range of simple aryl and heteroaryl iodide reagents.

  首次使用选择性Pd II催化的游离氨基酯的γ-C（sp 3）-H和γ-C（sp 2）-H芳基化反应，使用市售的催化瞬态导向基团。各种游离的氨基酯，包括α-氨基酯和β-氨基酯，氨基单酯和氨基双酯，都可以与多种简单的碘化芳基和杂芳基试剂反应。
• PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160016910A1

  公开（公告）日：2016-01-21

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了式（I）的化合物或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性的ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用这些化合物治疗心血管、平滑肌、肿瘤、神经病理、自身免疫、纤维化和/或炎症性疾病的方法。
• US9458110B2
  申请人：——

  公开号：US9458110B2

  公开（公告）日：2016-10-04
• [EN] PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS<br/>[FR] DÉRIVÉS DE PHÉNYLPYRAZOLE UTILISÉS EN TANT QUE PUISSANTS INHIBITEURS DES KINASES ROCK1 ET ROCK2
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014134388A1

  公开（公告）日：2014-09-04

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.