isopropyl (3,5-diethynyl)benzoate | 856253-93-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: isopropyl (3,5-diethynyl)benzoate
• 英文别名: 3, 5-diethynyl-benzoic acid isopropyl ester；3,5-Diethynyl-benzoic acid isopropyl ester；propan-2-yl 3,5-diethynylbenzoate
• CAS: 856253-93-5
• 化学式: C₁₄H₁₂O₂
• 分子量: 212.248
• InChiKey: MOSBDLWYJNBFHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.21
• 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：

  isopropyl (3,5-diethynyl)benzoate 、 Ru₂(N,N′-dimethylbenzamidinate)₄(NO₃)₂ 在 二乙胺 作用下， 以 四氢呋喃 为溶剂， 以28%的产率得到
  参考文献：
  名称：

  Study of small oligomers based on Ru2(DMBA)4 and meta-phenylene diethynylene

  摘要：

  The reactions between Ru-2 (DMBA)(4)(NO3)(2) (DMBA = N, N'-dimethylbenzamidinate) and meta-phenylene diethynylenes bearing 5-ester substituents (-CO2i Pr, L1; -CO2Bn, L2) in the presence of Et2NH afforded a series of oligomeric compounds with meta-phenylene diethynylene bridge, namely L-[Ru-2 (DMBA)(4)L](m) with m as integers. With L1, the compounds with m = 1-3 (1a, 2a and 3a) were separated and fully characterized. With L2, only the compound with m = 1 (1b) was successfully isolated. In addition to routine spectroscopic characterizations, the structures of both compounds 1b and 2a were determined using single crystal X-ray diffraction. For the series of 1a, 2a and 3a, both the voltammetric and absorption spectroscopic characteristics bear close resemblance to those of simple Ru-2 (DMBA)(4)(C2R)(2) compounds, indicating the absence of significant inter-unit electronic couplings in the oligomers. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2017.03.011
• 作为产物：
  描述：

  3-溴-5-碘苯甲酸 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基氟化铵 、 potassium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 64.33h， 生成 isopropyl (3,5-diethynyl)benzoate
  参考文献：
  名称：

  Study of small oligomers based on Ru2(DMBA)4 and meta-phenylene diethynylene

  摘要：

  The reactions between Ru-2 (DMBA)(4)(NO3)(2) (DMBA = N, N'-dimethylbenzamidinate) and meta-phenylene diethynylenes bearing 5-ester substituents (-CO2i Pr, L1; -CO2Bn, L2) in the presence of Et2NH afforded a series of oligomeric compounds with meta-phenylene diethynylene bridge, namely L-[Ru-2 (DMBA)(4)L](m) with m as integers. With L1, the compounds with m = 1-3 (1a, 2a and 3a) were separated and fully characterized. With L2, only the compound with m = 1 (1b) was successfully isolated. In addition to routine spectroscopic characterizations, the structures of both compounds 1b and 2a were determined using single crystal X-ray diffraction. For the series of 1a, 2a and 3a, both the voltammetric and absorption spectroscopic characteristics bear close resemblance to those of simple Ru-2 (DMBA)(4)(C2R)(2) compounds, indicating the absence of significant inter-unit electronic couplings in the oligomers. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2017.03.011

文献信息

• [EN] METHODS FOR TREATING RETINOID RESPONSIVE DISORDERS USING SELECTIVE INHIBITORS OF CYP26A AND CYP26B<br/>[FR] PROCEDES PERMETTANT DE TRAITER DES TROUBLES SENSIBLES AU RETINOIDE AU MOYEN D'INHIBITEURS SELECTIFS DE CYP26A ET DE CYP26B
  申请人：ALLERGAN INC

  公开号：WO2005058301A1

  公开（公告）日：2005-06-30

  The invention provides methods for treating an individual having a retinoid responsive disorder. In one embodiment, a method involves administering to the individual an effective amount of a selective CYP26B inhibitor, the selective CYP26B inhibitor having at least 10-fold selectivity for CYP26B relative to CYP26A. In another embodiment, a method involves administering to the individual an effective amount of a selective CYP26A inhibitor, the selective CYP26A inhibitor having a chemical formula set forth in the specification. The invention further provides screening methods for identifying a selective CYP26A inhibitor or selective CYP26B inhibitor.

  本发明提供了一种治疗患有视黄酸反应性障碍的个体的方法。在一个实施例中，一种方法包括向个体施用有效量的选择性CYP26B抑制剂，所述选择性CYP26B抑制剂相对于CYP26A至少具有10倍的选择性。在另一个实施例中，一种方法包括向个体施用有效量的选择性CYP26A抑制剂，所述选择性CYP26A抑制剂的化学公式如说明书所述。本发明还提供了用于识别选择性CYP26A抑制剂或选择性CYP26B抑制剂的筛选方法。
• Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same
  申请人：Vasudevan Jayasree

  公开号：US20050176689A1

  公开（公告）日：2005-08-11

  Compounds of formulas 1 through 17 provided in the specification specifically or selectively inhibit either the cytochrome P450RAI-1 enzyme or the cytochrome P450RAI-2 enzyme.

  本说明书提供的1至17式化合物可以特异性地抑制细胞色素P450RAI-1酶或细胞色素P450RAI-2酶。
• Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B
  申请人：Vasudevan Jayasree

  公开号：US20050187298A1

  公开（公告）日：2005-08-25

  The invention provides methods for treating an individual having a retinoid responsive disorder. In one embodiment, a method involves administering to the individual an effective amount of a selective CYP26B inhibitor, the selective CYP26B inhibitor having at least 10-fold selectivity for CYP26B relative to CYP26A. In another embodiment, a method involves administering to the individual an effective amount of a selective CYP26A inhibitor, the selective CYP26A inhibitor having a chemical formula set forth in the specification. The invention further provides screening methods for identifying a selective CYP26A inhibitor or selective CYP26B inhibitor.

  本发明提供了治疗具有视黄醇响应性疾病的个体的方法。在一种实施方式中，该方法涉及向个体施用有效量的选择性CYP26B抑制剂，该选择性CYP26B抑制剂相对于CYP26A具有至少10倍的选择性。在另一种实施方式中，该方法涉及向个体施用有效量的选择性CYP26A抑制剂，该选择性CYP26A抑制剂具有在规范中列出的化学式。本发明还提供了筛选方法，用于识别选择性CYP26A抑制剂或选择性CYP26B抑制剂。
• [EN] Compounds having selective cyrochrome P450RA-1 or selective cytochrome P450RA-2 inhibitory activity and methods of obtaining the same
  申请人：ALLERGAN INC

  公开号：WO2005058798A3

  公开（公告）日：2006-02-16
• METHODS FOR TREATING RETINOID RESPONSIVE DISORDERS USING SELECTIVE INHIBITORS OF CYP26A AND CYP26B
  申请人：ALLERGAN, INC.

  公开号：EP1696899A1

  公开（公告）日：2006-09-06