methyl 6-isopropyl-2-naphthoate | 101513-13-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: methyl 6-isopropyl-2-naphthoate
• 英文别名: 6-isopropyl-[2]naphthoic acid methyl ester；6-Isopropyl-[2]naphthoesaeure-methylester；methyl 2-isopropylnaphthalene-6-carboxylate；Methyl 6-(propan-2-yl)naphthalene-2-carboxylate；methyl 6-propan-2-ylnaphthalene-2-carboxylate
• CAS: 101513-13-7
• 化学式: C₁₅H₁₆O₂
• 分子量: 228.291
• InChiKey: LJVPZIPTHLHTQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 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：

  methyl 6-isopropyl-2-naphthoate 生成 Methyl 2-(2-hydroperoxy-2-propyl)naphthalene-6-carboxylate
  参考文献：
  名称：

  摘要：

  DOI：
• 作为产物：
  描述：

  methyl (2Z)-3,3-dimethoxy-2-[(4-propan-2-ylphenyl)methylidene]butanoate 生成 methyl 6-isopropyl-2-naphthoate
  参考文献：
  名称：

  Sequential acetalization-pyrolysis of .alpha.-acetylcinnamates and .alpha.-acetylbenzalacetones. A method for the generation of 2-carbonyl-substituted naphthalenes

  摘要：

  DOI：

  10.1021/jo00288a054

文献信息

• Selective Oxidation of Acetophenones Bearing Various Functional Groups to Benzoic Acid Derivatives with Molecular Oxygen
  作者：Ryota Nakamura、Yasushi Obora、Yasutaka Ishii

  DOI：10.1002/adsc.200900099

  日期：2009.7

  Acetophenones substituted by alkyl, alkoxy, acetoxy, and halogen groups were selectively oxidized with molecular oxygen to the corresponding benzoic acids by using the N,N′,N′′‐trihydroxyisocyanuric acid (THICA)/cobalt(II) acetate [Co(OAc)2] and THICA/Co(OAc)2/manganese(II) acetate [Mn(OAc)2]. For example, 4‐methylacetophenone was selectively oxidized with molecular oxygen to 4‐acetylbenzoic acid (85%)

  通过使用N，N'，N''-三羟基异氰尿酸（THICA）/乙酸钴（II）[Co（OAc ）2 ]和THICA / Co（OAc）2 /乙酸锰（II）[Mn（OAc）2 ]。例如，4-甲基苯乙酮被分子氧选择性地氧化为THICA / Co（OAc）2氧化为4-乙酰基苯甲酸（85％），被Mn（OAc）2氧化为4-甲基苯甲酸（93％），而对苯二甲酸被用THICA / Co（OAc）2 / Mn（OAc）2以93％的比例获得催化系统。有趣的是，芳香环上的乙酰基可通过极少量的Mn（OAc）2有效地转化为相应的羧酸，并且本方法提供了通向常规常规方法难以制备的乙酰基苯甲酸的通用途径方法。
• Urea-containing isoxazole derivatives as FXR agonists and methods of use thereof
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US10597391B2

  公开（公告）日：2020-03-24

  The present invention provides compounds of Formula I, Pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising these compounds and methods of using these compounds to prevent or treat FXR-mediated or TGR5-mediated diseases or conditions.

  本发明提供了式 I 的化合物、 其药学上可接受的盐、包含这些化合物的药物组合物以及使用这些化合物预防或治疗 FXR 介导或 TGR5 介导的疾病或病症的方法。
• Synthesis of 6-hydroxy-2-naphthoic acid from 2,6-diisopropylnaphthalene using NHPI as a key catalyst
  作者：Ryota Nakamura、Yasushi Obora、Yasutaka Ishii

  DOI：10.1016/j.tet.2009.03.013

  日期：2009.5

  A new strategy to 6-hydroxy-2-naphthoic acid (HNPA) and 4-hydroxybenzoic acid from 2,6-diisopropylnaphthalene and p-cymene, respectively, was developed using the NHPI-catalyzed aerobic oxidation as a principal reaction. 2,6-Diisopropylnaphthalene was oxidized by the oxidation with O-2 (1 atm) by NHPI (10 mol %) combined with Co(OAc)(2) (0.5 mol %) to give 6-acetyl-2 -isopropylnaphthalene, which then was converted to 6-isopropyl-2-naphthoic acid Under O-2 (1 atm) in the presence of Co(OAc)(2) (0.5 mol %) and Mn(OAc)(2) (0.5 mol %), Esterification of the resulting acid followed by the aerobic oxidation produced methyl 6-hydroxy-2-naphthoate whose hydrolysis led to the desired HNPA. An alternative route involves the oxidation of 6-acetyl-2-isopropylnaphthalene to 6-acetyl-2-naphthol on which subsequent oxidation and deacetylation gave HNPA. This method was Successfully extended to the synthesis of 4-hydroxybenzoic acid from p-cymene. (C) 2009 Elsevier Ltd, All rights reserved.
• 240. Syntheses of alkylphenanthrenes. Part II. Pimanthrene, 1 : 4 : 7-trimethylphenanthrene, retene, and 1 : 4-dimethyl-7-isopropylphen-anthrene
  作者：Robert Downs Haworth、Barnet Mark Letsky、Cecil Robert Mavin

  DOI：10.1039/jr9320001784

  日期：——
• ZOELLER, JOSEPH R.;SUMNER, CHARLES E. (JR), J. ORG. CHEM., 55,(1990) N, C. 319-324
  作者：ZOELLER, JOSEPH R.、SUMNER, CHARLES E. (JR)

  DOI：——

  日期：——