4-氟-1-萘酸甲酯 | 13772-56-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 4-氟-1-萘酸甲酯
• 英文名称: methyl 4-fluoro-1-naphthoate
• 英文别名: methyl 4-fluoronaphthalene-1-carboxylate
• CAS: 13772-56-0
• 化学式: C₁₂H₉FO₂
• 分子量: 204.201
• InChiKey: BGKRQQWFGKBQFV-UHFFFAOYSA-N

物化性质

• 沸点：
  123 °C(Press: 20 Torr)
• 密度：
  1.232±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  4-氟-1-萘酸甲酯 在 lithium hydroxide monohydrate 、 水 、 potassium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 27.0h， 生成 4-(2-cyanophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)naphthalene-1-carboxamide
  参考文献：
  名称：

  Discovery and Optimization of Tetramethylpiperidinyl Benzamides as Inhibitors of EZH2

  摘要：

  The identification and development of a novel series of small molecule Enhancer of Zeste Homologue 2 (EZH2) inhibitors is described. A concise and modular synthesis enabled the rapid development of structure activity relationships, which led to the identification of 44 as a potent, SAM-competitive inhibitor of EZH2 that dose-dependently decreased global H3K27me3 in KARPAS-422 lymphoma cells.

  DOI：

  10.1021/ml400494b
• 作为产物：
  描述：

  4-氟-1-萘甲酸 在 氯化亚砜 作用下， 反应 1.25h， 生成 4-氟-1-萘酸甲酯
  参考文献：
  名称：

  Discovery and Optimization of Tetramethylpiperidinyl Benzamides as Inhibitors of EZH2

  摘要：

  The identification and development of a novel series of small molecule Enhancer of Zeste Homologue 2 (EZH2) inhibitors is described. A concise and modular synthesis enabled the rapid development of structure activity relationships, which led to the identification of 44 as a potent, SAM-competitive inhibitor of EZH2 that dose-dependently decreased global H3K27me3 in KARPAS-422 lymphoma cells.

  DOI：

  10.1021/ml400494b

文献信息

• [EN] COMPOUNDS AND METHODS FOR MODULATING FXR<br/>[FR] COMPOSÉS ET PROCÉDÉS POUR MODULER LE FXR
  申请人：LILLY CO ELI

  公开号：WO2009012125A1

  公开（公告）日：2009-01-22

  Compounds of formula (I): formula (I) wherein variables are as defined herein and their pharmaceutical compositions and methods of use are disclosed as useful for treating dyslipidemia and diseases related to dyslipidemia.

  公式(I)的化合物：其中变量如本文所述定义，其药物组合物及其用途被披露为用于治疗血脂异常以及与血脂异常相关的疾病。
• Nickel‐Catalyzed Activation of Acyl C−O Bonds of Methyl Esters
  作者：Liana Hie、Noah F. Fine Nathel、Xin Hong、Yun‐Fang Yang、Kendall N. Houk、Neil K. Garg

  DOI：10.1002/anie.201511486

  日期：2016.2.18

  first catalytic method for activating the acyl C−O bonds of methyl esters through an oxidative‐addition process. The oxidative‐addition adducts, formed using nickel catalysis, undergo in situ trapping to provide anilide products. DFT calculations are used to support the proposed reaction mechanism, to understand why decarbonylation does not occur competitively, and to elucidate the beneficial role

  我们报告了第一种通过氧化加成过程激活甲酯的酰基C-O键的催化方法。使用镍催化形成的氧化加成加合物经过原位捕集以提供苯胺产品。DFT计算用于支持提出的反应机理，以了解为什么脱羰基竞争性地不发生，并阐明底物结构和Al（OtBu）3添加剂对反应动力学和热力学的有益作用。
• Configurationally Stable Atropisomeric Acridinium Fluorophores
  作者：Christof Sparr、Christian Fischer

  DOI：10.1055/s-0037-1610233

  日期：2018.10

  scaffolds for numerous applications, such as bioimaging or synthetic photochemistry. While variation of the substitution pattern at the heterocycle and aryl groups allows dye modulation, the bond rotational barriers are also strongly affected. Unsymmetrically substituted ring systems of rotationally restricted arylated heterocycles therefore lead to configurationally stable atropisomeric fluorophores.

  芳基化杂环荧光团是许多应用特别有用的支架，例如生物成像或合成光化学。虽然杂环和芳基取代模式的变化允许染料调制，但键旋转势垒也受到强烈影响。因此，旋转受限的芳基化杂环的不对称取代环系统导致构型稳定的阻转异构荧光团。在此，我们通过确定阻转异构、三邻位取代萘基-吖啶荧光团的性质和构型稳定性来描述这些特征。测量到大于 120 kJ mol–1 的显着旋转障碍，这使得这些染料和相关化合物在很宽的温度范围内具有不同的阻转异构体，具有立体异构体特异性。
• 5-Sulphanyl-4h-1,2,4-triazole derivatives and their use as medicine
  申请人：Glacera Contour Marie-Odile

  公开号：US20050154039A1

  公开（公告）日：2005-07-14

  The invention concerns novel 5-sulphanyl-4H-1,2,4-triazole derivatives of formula (1), wherein: R 1 , R 2 and R 3 represent variable groups and the methods for preparing them by liquid-phase parallel synthesis processes. Said product exhibit good affinity for certain sub-types of somatostatin receptors; they are particularly useful for treating pathological conditions or diseases wherein one (or more) somatostatin receptors is (are) involved. The invention also concerns pharmaceutical compositions containing said products and their use for preparing a medicine.

  这项发明涉及一种新型的5-硫代-4H-1,2,4-三唑衍生物，化学式为(1)，其中：R1、R2和R3代表可变基团，并且通过液相并行合成方法制备它们。所述产品对某些生长抑素受体的亚型具有良好的亲和力；它们特别适用于治疗某些病理情况或疾病，其中一个（或多个）生长抑素受体参与其中。该发明还涉及含有所述产品的药物组合物及其用于制备药物的用途。
• COMPOUNDS AND METHODS FOR MODULATING FXR
  申请人：Genin Michael James

  公开号：US20100152166A1

  公开（公告）日：2010-06-17

  Compounds of formula (I): formula (I) wherein variables are as defined herein and their pharmaceutical compositions and methods of use are disclosed as useful for treating dyslipidemia and diseases related to dyslipidemia.

  公式（I）的化合物：公式（I）其中变量如本文所定义，并且其制药组合物和使用方法被披露为治疗血脂异常和与血脂异常相关的疾病的有用药物。