1-<3-(1,1-dimethylethyl)-4-hydroxy-5-(2-hydroxy-1,1-dimethylethyl)phenyl>-5-hexyn-1-one | 124837-40-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-<3-(1,1-dimethylethyl)-4-hydroxy-5-(2-hydroxy-1,1-dimethylethyl)phenyl>-5-hexyn-1-one
• 英文别名: 2-(2-Hydroxy-1,1-dimethyl-ethyl)-4-(5'-hexynoyl)-6-t-butylphenol；1-[3-Tert-butyl-4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]hex-5-yn-1-one
• CAS: 124837-40-7
• 化学式: C₂₀H₂₈O₃
• 分子量: 316.441
• InChiKey: OTPFVODJYAVOMW-UHFFFAOYSA-N

物化性质

• 熔点：
  91-93 °C
• 沸点：
  425.3±45.0 °C(Predicted)
• 密度：
  1.054±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  7-(1,1-dimethylethyl)-3,3-dimethyl-2(3H)-benzofuranone 在 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 四丁基氟化铵 、 四氯化锡 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 为溶剂， 反应 6.08h， 生成 1-<3-(1,1-dimethylethyl)-4-hydroxy-5-(2-hydroxy-1,1-dimethylethyl)phenyl>-5-hexyn-1-one
  参考文献：
  名称：

  A short efficient synthesis of (tert-butyl-hydroxylated) di-tert-butylphenols

  摘要：

  DOI：

  10.1021/jo00034a064

文献信息

• Tert-butylphenyl compounds useful as anti-inflammatory agents
  申请人：The Procter & Gamble Company

  公开号：US04847303A1

  公开（公告）日：1989-07-11

  The present invention involves compounds having the structure: ##STR1## wherein: (a) --A.sup.1 is selected from the group consisting of --OH, --H, and --O.sub.2 CR; (b) --A.sup.2 is selected from the group consisting of unsubstituted or substituted, saturated or unsaturated, straight, branched and cyclic alkyl having from 1 to about 10 carbon atoms; (c)--A.sup.3 is selected from --C(CH.sub.3).sub.3, --Si(CH.sub.3).sub.3, and --CF.sub.3 ; and (d) --Y is selected from certain low molecular weight alkyl chains which terminate in specific unsaturated functional groups: ##STR2## and aldehydes in the form of their acetals; pharmaceutical compositions comprising such compounds; and methods for treating inflammation by administering such compounds.

  本发明涉及具有以下结构的化合物：##STR1## 其中：(a) --A.sup.1 选自--OH，--H 和 --O.sub.2 CR 组成的群；(b) --A.sup.2 选自未取代或取代的，饱和或不饱和的，直链、支链和环状的碳原子数为1到约10的烷基；(c)--A.sup.3 选自--C(CH.sub.3).sub.3，--Si(CH.sub.3).sub.3 和 --CF.sub.3 ；以及 (d) --Y 选自以特定不饱和官能团结尾的特定低分子量烷基链：##STR2## 以及以缩醛形式的制剂；包括这类化合物的药物组合物；以及通过给予这类化合物来治疗炎症的方法。
• Process for the preparation of certain substituted aromatic compounds
  申请人：Norwich Eaton Pharmaceuticals, Inc.

  公开号：US04982006A1

  公开（公告）日：1991-01-01

  The present invention involves process for the preparation of compounds having the chemical structure: ##STR1## wherein Ar--H is an aromatic compound which is activated to an electrophilic attack, and wherein --Y is an aliphatic group having a labile moiety, especially where the labile moiety is a terminally unsaturated moiety: --C.tbd.CH, ##STR2## or aldehydes in the form of their acetals. The process comprises the step of reacting Ar--H and ##STR3## wherein --X is --Cl or --Br, and where the reaction step is carried out in a solvent medium at a temperature of from about -40.degree. C. to about -100.degree. C. using stannic chloride as a catalyst.

  该发明涉及一种制备具有以下化学结构的化合物的过程：其中Ar-H是被激活以进行亲电攻击的芳香族化合物，而--Y是具有易失性基团的脂肪族基团，特别是易失性基团是末端不饱和基团：--C.tbd.CH，或者以他们的缩醛的形式。该过程包括反应Ar-H和其中--X是--Cl或--Br的反应步骤，在溶剂介质中在约-40摄氏度至约-100摄氏度的温度下使用氯化锡作为催化剂进行反应。
• Tert-butyl phenyl compounds as anti-inflammatory agents
  申请人：THE PROCTER & GAMBLE COMPANY

  公开号：EP0318090A2

  公开（公告）日：1989-05-31

  The present invention involves compounds having the structure: (a) -A1 is selected from the group consisting of -OH, -H, and -02 CR; (b) -A2 is selected from the group consisting of unsubstituted or substituted, saturated or unsaturated, straight, branched and cyclic alkyl having from 1 to about 10 carbon atoms; (c) -A3 is selected from -C(CH3)3, -Si(CH3)3, and -CF3; and (d)-Y is selected from certain low molecular weight alkyl chains which terminate in specific unsaturated functional groups: -C≡CH, 1 - C =CH2, - C =C=CH2 and aldehydes in the form of their acetals; pharmaceutical compositions comprising such compounds; and methods for treating inflammation by administering such compounds.

  本发明涉及具有以下结构的化合物： (a) -A1选自由-OH、-H和-02 CR组成的组； (b) -A2 选自具有 1 至约 10 个碳原子的未取代或取代、饱和或不饱和、直链、支链 和环状烷基组成的组； (c) -A3 选自-C(CH3)3、-Si( )3 和-CF3；以及 (d)-Y 选自以特定不饱和官能团终止的某些低分子量烷基链：-C≡CH、1-C =CH2、-C =C= 和以其缩醛形式存在的醛；包含此类化合物的药物组合物；以及通过施用此类化合物治疗炎症的方法。
• Novel anti-inflammatory agents, pharmaceutical compositions and methods for reducing inflammation
  申请人：THE PROCTER & GAMBLE COMPANY

  公开号：EP0251408B1

  公开（公告）日：1991-04-17
• LOOMANS, MAURICE E.;MATTHEWS, RANDALL S.;MILLER, JOSEPH A.
  作者：LOOMANS, MAURICE E.、MATTHEWS, RANDALL S.、MILLER, JOSEPH A.

  DOI：——

  日期：——