6-tert-butyl-4-xylenol | 77426-49-4

• 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: 6-tert-butyl-4-xylenol
• 英文别名: 3-Tert-butyl-4,5-dimethylphenol
• CAS: 77426-49-4
• 化学式: C₁₂H₁₈O
• 分子量: 178.274
• InChiKey: IZUCEPCUHSAYRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2-Allyloxy-3-tert-butyl-5,5-dimethyl-cyclohex-2-enone 以 neat (no solvent) 为溶剂， 生成 6-tert-butyl-4-xylenol
  参考文献：
  名称：

  二酚Claisen重排

  摘要：

  二苯酚烯丙基醚的热重排提供了将烯丙基连接至受阻碳中心的方法。

  DOI：

  10.1016/0040-4039(80)80144-4

文献信息

• Inhibitors of RAS and methods of use thereof
  申请人：Araxes Pharma LLC

  公开号：US10377743B2

  公开（公告）日：2019-08-13

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, stereoisomer or prodrug thereof, wherein A, B, R″, Q, W, X, Y, Z, n1, n2 and are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided.

  本研究提供了具有抑制 G12C 突变 KRAS 蛋白活性的化合物。这些化合物具有以下结构 (I)： 或其药学上可接受的盐、立体异构体或原药，其中 A、B、R″、Q、W、X、Y、Z、n1、n2 和如本文所定义。还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及调节 G12C 突变 KRAS 蛋白活性以治疗疾病（如癌症）的方法。
• Fused hetero-hetero bicyclic compounds and methods of use thereof
  申请人：Araxes Pharma LLC

  公开号：US11059819B2

  公开（公告）日：2021-07-13

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I), or a pharmaceutically acceptable salt, stereoisomer or prodrug thereof, wherein A, W, X, Y, Z, and are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided.

  提供了具有作为 G12C 突变 KRAS 蛋白抑制剂活性的化合物。这些化合物具有以下结构 (I)，或其药学上可接受的盐、立体异构体或原药，其中 A、W、X、Y、Z 和如本文所定义。还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及调节 G12C 突变 KRAS 蛋白活性以治疗疾病（如癌症）的方法。
• Substituted quinazoline and quinazolinone compounds and methods of use thereof
  申请人：Araxes Pharma LLC

  公开号：US11136308B2

  公开（公告）日：2021-10-05

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): (Formula (I)) or a pharmaceutically acceptable salt, stereoisomer thereof, wherein G, Y, R, R1, R2a, R2b, R2c, L, L1 and E are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided. Preferred compounds are quinazoline and quinazolinone derivatives and in particular 1-(6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl)azetidin-1-yl)prop-2-en-1-one derivatives and similar compounds.

  本研究提供了具有抑制 G12C 突变 KRAS 蛋白活性的化合物。这些化合物具有以下结构（I）：式（I））或其药学上可接受的盐、立体异构体，其中 G、Y、R、R1、R2a、R2b、R2c、L、L1 和 E 如本文所定义。还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及调节 G12C 突变 KRAS 蛋白活性以治疗疾病（如癌症）的方法。优选的化合物是喹唑啉和喹唑啉酮衍生物，特别是 1-(6-(3-羟基萘-1-基)喹唑啉-2-基)氮杂环丁烷-1-基)丙-2-烯-1-酮衍生物和类似化合物。
• 1-(3-(6-(3-hydroxynaphthalen-1-yl)benzofuran-2-yl)azetidin-1 yl)prop-2-en-1-one derivatives and similar compounds as KRAS G12C modulators for treating cancer
  申请人：Araxes Pharma LLC

  公开号：US11279689B2

  公开（公告）日：2022-03-22

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, isotopic form or stereoisomer thereof, wherein A is a five-membered heteroaryl comprising 1 or 2 non-adjacent heteroatoms, inclusive of X and Y; W, X, Y, Z, L, L1, E, R1, R2b R2c and the dotted circle are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and compounds for use in methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided. Preferred compounds are e.g. 1-(3-(6-(3-hydroxynaphthalen-1-yl)benzofuran-2-yl)azetidin-1yl)prop-2-en-1-one derivatives and related compounds such as e.g. the corresponding derivatives with e.g. a benzoimidazole, indole, benzooxazole, imidazopyridine or imidazole core structure, substituted on ring A by e.g. azetidine, pyrrolidine, azepane or bicyclopentane-amine (L1) each substituted by e.g. propenone (E), and the core structure substituted on the six-membered ring with e.g. 3-hydroxynaphthalene or indazole or hydroxy-, alkoxy- and/or fluoro-substituted phenyl (R1).

  提供了具有作为 G12C 突变 KRAS 蛋白抑制剂活性的化合物。这些化合物具有以下结构(I)：或其药学上可接受的盐、同位素形式或立体异构体，其中A是包含1或2个非相邻杂原子的五元杂芳基，包括X和Y；W、X、Y、Z、L、L1、E、R1、R2b R2c和虚圈如本文所定义。本发明还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及用于调节G12C突变型KRAS蛋白活性以治疗疾病（如癌症）的化合物。优选化合物如 1-(3-(6-(3-羟基萘-1-基)苯并呋喃-2-基)氮杂环丁烷-1-基)丙-2-烯-1-酮衍生物及相关化合物，如具有苯并咪唑、吲哚、苯并恶唑、咪唑吡啶或咪唑等核心结构，在环 A 上被氮杂环丁烷、吡咯烷酮等取代的相应衍生物。例如，氮杂环丁烷、吡咯烷、氮杂环庚烷或双环戊烷胺（L1），各自被丙 酮（E）取代，核心结构在六元环上被 3-羟基萘或吲唑或羟基、烷氧基和/或氟代苯基 （R1）取代。
• Fused bicyclic benzoheteroaromatic compounds and methods of use thereof
  申请人：Araxes Pharma LLC

  公开号：US11274093B2

  公开（公告）日：2022-03-15

  Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): (I) or a pharmaceutically acceptable salt, isotopic form, stereoisomer or prodrug thereof, wherein A, B, X, R1, R2a, R2b, R2c, L, L1 and E are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided.

  本研究提供了具有抑制 G12C 突变 KRAS 蛋白活性的化合物。这些化合物具有以下结构 (I)：(I)或其药学上可接受的盐、同位素形式、立体异构体或原药，其中A、B、X、R1、R2a、R2b、R2c、L、L1和E如本文所定义。还提供了与制备和使用此类化合物相关的方法、包含此类化合物的药物组合物以及调节G12C突变型KRAS蛋白活性以治疗疾病（如癌症）的方法。