4-(1,1-二甲基乙基)苯甲酸异丙酯 | 67952-56-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(1,1-二甲基乙基)苯甲酸异丙酯
• 英文名称: isopropyl 4-tert-butylbenzoate
• 英文别名: isopropyl 4-(1,1-dimethylethyl)benzoate；4-tert.-Butyl-benzoesaeure-isopropylester；Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methylethyl ester；propan-2-yl 4-tert-butylbenzoate
• CAS: 67952-56-1
• 化学式: C₁₄H₂₀O₂
• mdl: MFCD21370907
• 分子量: 220.312
• InChiKey: RTUBKODHZNPRDT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  二氯甲烷 、 4-(1,1-二甲基乙基)苯甲酸异丙酯 在 四氯化钛 、 magnesium 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以66%的产率得到1-tert-Butyl-4-(1-isopropoxy-vinyl)-benzene
  参考文献：
  名称：

  Dichloromethane as an Unusual Methylene Equivalent. A New Entry of Highly Nucleophilic and Selective Titanium−Methylene Complexes for Ester Methylenation

  摘要：

  The successful application of CH2Cl2-Mg-TiCl4-system mediated methylenation of various esters such as tert-butyl ester and 2,5-cyclohexadiene-1-carboxylate highlights the extraordinary reactivity, selectivity, and the nonbasic nature of this new methylene-carbenoid, which serves as a practical reagent applicable to large-scale synthesis.

  DOI：

  10.1021/ol047887e
• 作为产物：
  描述：

  4-叔丁基甲苯 、 异丙醇 在 蒽醌-2,3-二甲酸 、 氧气 、 三氟乙酸 作用下， 反应 24.0h， 以49%的产率得到4-(1,1-二甲基乙基)苯甲酸异丙酯
  参考文献：
  名称：

  Direct aerobic photo-oxidative syntheses of aromatic methyl esters from methyl aromatics using anthraquinone-2,3-dicarboxylic acid as organophotocatalyst

  摘要：

  本文报道了一种通过使用蒽醌-2,3-二羧酸作为有机光催化剂进行有氧光氧化，从甲基芳烃直接合成芳香甲酯的简便方法。

  DOI：

  10.1039/c2pp05387j

文献信息

• SMALL MOLECULE INHIBITORS OF DYRK/CLK AND USES THEREOF
  申请人：Arizona Board of Regents on Behalf of the University of Arizona

  公开号：US20200039989A1

  公开（公告）日：2020-02-06

  This invention is in the field of medicinal chemistry. In particular, the invention relates to a new class of small-molecules having a 6,5-heterocyclic structure (e.g., compounds having a imidazopyridine, imidazopyrimidine, imidazopyrazine, imidazopyridazine, imidazotriazine, benzoimidazole, benzotriazole, benzoisoxazole, purine, indazole, triazolotriazine, triazolopyridazine, triazolopyrimidine, triazolopyrazine, triazolotetrazine, triazolopyridine, pyrazolopyrazine, pyrazolopyrimidine, pyrazolopyridazine, pyrazolotriazine, pyrazolopyridine, isoxazolopyrazine, isoxazolopyrimidine, isoxazolopyrdiazine, isoxazolotriazine, or isoxalopyridine structure) which function as inhibitors of DYRK1A, DYRK1B, and Clk-1, and their use as therapeutics for the treatment of Alzheimer's disease, Down syndrome, diabetes, glioblastoma, autoimmune diseases, cancer (e.g., glioblastoma, prostate cancer), inflammatory disorders (e.g., airway inflammation), and other diseases.

  这项发明属于药物化学领域。具体来说，该发明涉及一类新型小分子，具有6,5-杂环结构（例如，具有咪唑吡啶、咪唑吡嘧啶、咪唑吡嗪、咪唑吡啶嗪、咪唑三嗪、苯并咪唑、苯并三唑、苯并异嗪、嘌呤、吲唑、三唑三嗪、三唑吡啶嗪、三唑吡嘧啶、三唑吡嗪、三唑四嗪、三唑吡啶、吡唑吡嗪、吡唑吡嘧啶、吡唑吡啶嗪、吡唑三嗪、吡唑吡啶、异嗪吡嗪、异嗪吡嘧啶、异嗪吡啶嗪、异嗪三嗪、或异嗪吡啶结构），其作为DYRK1A、DYRK1B和Clk-1的抑制剂，以及它们作为治疗阿尔茨海默病、唐氏综合征、糖尿病、胶质母细胞瘤、自身免疫疾病、癌症（例如，胶质母细胞瘤、前列腺癌）、炎症性疾病（例如，气道炎症）和其他疾病的治疗药物的用途。
• [EN] CONJUGATES UNDERGOING INTRAMOLECULAR REARRANGEMENTS<br/>[FR] CONJUGUÉS SUBISSANT DES RÉARRANGEMENTS INTRAMOLÉCULAIRES
  申请人：ASCENDIS PHARMA AS

  公开号：WO2021136808A1

  公开（公告）日：2021-07-08

  The present invention relates to conjugates and pharmaceutically acceptable salts thereof, reagents, intermediates, methods for the synthesis of said conjugates, pharmaceutical compositions comprising said conjugates and the use of said conjugates.

  本发明涉及共轭物及其药用可接受盐、试剂、中间体、合成上述共轭物的方法、包含该共轭物的制药组合物和使用该共轭物的方法。
• DRUG COMBINATIONS COMPRISING A DGAT INHIBITOR AND A PPAR-AGONIST
  申请人：Linders Joannes Theodorus Maria

  公开号：US20110112111A1

  公开（公告）日：2011-05-12

  The present invention relates to combinations of a DGAT inhibitor and a peroxisome proliferator-activator receptor (PPAR) agonist or a prodrug thereof. The invention further relates to methods for preparing such combinations, pharmaceutical compositions comprising said combinations as well as the use as a medicament of said combinations. The present invention also relates to novel DGAT inhibitors. The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicament of said compounds.

  本发明涉及一种DGAT抑制剂和过氧化物酶体增殖激活受体（PPAR）激动剂或其前药的组合物。本发明还涉及制备这种组合物的方法，以及包含该组合物的制药组合物和该组合物作为药物的用途。本发明还涉及新型的DGAT抑制剂。本发明还涉及制备这种化合物的方法，以及包含该化合物的制药组合物和该化合物作为药物的用途。
• POLYMERIZABLE LIQUID CRYSTAL COMPOUND, LIQUID CRYSTAL COMPOSITION FOR OPTICAL ELEMENT, POLYMER, OPTICALLY ANISOTROPIC BODY, AND OPTICAL ELEMENT FOR DISPLAY DEVICE
  申请人：LG CHEM, LTD.

  公开号：EP3789471A1

  公开（公告）日：2021-03-10

  A polymerizable liquid crystal compound represented by Chemical Formula 1, a liquid crystal composition for an optical element comprising the same, a polymer polymerized from the same, an optically anisotropic body comprising a cured material or polymerized reactant of the liquid crystal composition or the polymer, and an optical element for a display device comprising the optical anisotropic body are disclosed herein.

  本文公开了一种由化学式 1 表示的可聚合液晶化合物、一种用于光学元件的液晶组合物（包含该液晶组合物）、一种由该液晶组合物聚合而成的聚合物、一种光学各向异性体（包含该液晶组合物或该聚合物的固化材料或聚合反应物）以及一种用于显示设备的光学元件（包含该光学各向异性体）。
• Small molecule inhibitors of DYRK1A and uses thereof
  申请人：ARIZONA BOARD OF REGENTS ON BEHALF OF THE UNIVERSITY OF ARIZONA

  公开号：US10730842B2

  公开（公告）日：2020-08-04

  This invention is in the field of medicinal chemistry. In particular, the invention relates to a new class of small-molecules having a benzimidazole or imidazopyridine structure which function as inhibitors of DYRK1A protein, and their use as therapeutics for the treatment of Alzheimer's disease, Down syndrome, glioblastoma, autoimmune diseases, inflammatory disorders (e.g., airway inflammation), and other diseases.

  本发明属于药物化学领域。特别是，本发明涉及一类具有苯并咪唑或咪唑吡啶结构的新型小分子，它们可作为 DYRK1A 蛋白的抑制剂，并可用作治疗阿尔茨海默病、唐氏综合征、胶质母细胞瘤、自身免疫性疾病、炎症性疾病（如气道炎症）和其他疾病的疗法。