5-tert-butyl-2-methylbenzyl alcohol | 129716-13-8

• 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: 5-tert-butyl-2-methylbenzyl alcohol
• 英文别名: 2-methyl-5-t-butylbenzyl alcohol；(5-(tert-Butyl)-2-methylphenyl)methanol；(5-tert-butyl-2-methylphenyl)methanol
• CAS: 129716-13-8
• 化学式: C₁₂H₁₈O
• 分子量: 178.274
• InChiKey: COOMEUWPJYOLKM-UHFFFAOYSA-N

物化性质

• 沸点：
  232.6±8.0 °C(Predicted)
• 密度：
  0.957±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  2
• 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：

  4-叔丁基邻二甲苯 以 水 为溶剂， 反应 1.0h， 生成 5-tert-butyl-2-methylbenzyl alcohol
  参考文献：
  名称：

  Selectivity and mechanism in the microsomal benzylic hydroxylation

  摘要：

  DOI：

  10.1016/s0040-4039(00)97427-6

文献信息

• QUINOLONE COMPOUND
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：US20140179675A1

  公开（公告）日：2014-06-26

  The present invention provides a compound represented by the formula (I) wherein X is a hydrogen atom or a fluorine atom; R is a hydrogen atom or alkyl; R 1 is (1) cyclopropyl optionally substituted by 1 to 3 halogen atoms or (2) phenyl optionally substituted by 1 to 3 halogen atoms; R 2 is alkyl, alkoxy, haloalkoxy, a halogen atom, cyano, etc.; and R 3 is 7-oxo-7,8-dihydro-1,8-naphthyridinyl, 3-pyridyl, etc., or a salt thereof. The compound of the present invention has excellent antimicrobial activity against Clostridium difficile and is useful for the prevention or treatment of intestinal infection such as Clostridium difficile -associated diarrhea.

  本发明提供了一种由式(I)表示的化合物 其中X是氢原子或氟原子；R是氢原子或烷基；R 1 是(1)环丙基，可选地取代1至3个卤素原子，或(2)苯基，可选地取代1至3个卤素原子；R 2 是烷基，烷氧基，卤代烷氧基，卤素原子，氰基等；R 3 是7-氧代-7,8-二氢-1,8-萘啉基，3-吡啶基等，或其盐。本发明的化合物对 艰难梭菌 具有优异的抗菌活性，并可用于预防或治疗肠道感染，如 艰难梭菌 相关性腹泻。
• HIV REPLICATION INHIBITOR
  申请人：Shionogi & Co., Ltd.

  公开号：US20140249306A1

  公开（公告）日：2014-09-04

  The present invention provides a novel compound having an antiviral action, in particular, an HIV replication inhibiting action, as well as a pharmaceutical composition, in particular, an anti-HIV agent. wherein, a broken line means the presence or absence of a bond; R 1 is substituted or unsubstituted alkyl etc., R 2 is substituted or unsubstituted alkyloxy etc.; n is 1 or 2; R 3 is a substituted or unsubstituted aromatic carbocyclic group; R 4 is a hydrogen atom etc.; R 5 is a substituted or unsubstituted aromatic carbocyclic group etc.; Y is a single bond etc.; R 6 is substituted or unsubstituted alkyl; R 7 is —Z—R 71 etc.; Z is —NR 72 —CO— etc.; R 71 is substituted or unsubstituted alkyl etc.; R 72 is a hydrogen atom etc.

  本发明提供了一种具有抗病毒作用的新化合物，特别是具有抑制HIV复制作用的化合物，以及一种药物组合物，特别是一种抗HIV药物。其中，虚线表示键的存在或不存在；R1是取代或未取代的烷基等，R2是取代或未取代的烷氧基等；n为1或2；R3是取代或未取代的芳香环烷基；R4是氢原子等；R5是取代或未取代的芳香环烷基等；Y是单键等；R6是取代或未取代的烷基；R7是—Z—R71等；Z是—NR72—CO—等；R71是取代或未取代的烷基等；R72是氢原子等。
• Selectivity and mechanism in the side-chain halogenation of methylbenzenes promoted photochemically and by metal complexes in the presence of halide ions
  作者：Enrico Baciocchi、Manuela Crescenzi

  DOI：10.1016/s0040-4020(01)89841-0

  日期：——

  selective than bromination. Selectivity of CAN/Cl- is very similar to that of Cl2/hν, whereas significant differences are observed with cobalt(III) acetate/Cl-. Probably Cl· and a cobalt(III) chloride complex are the reacting species in CAN/Cl- and cobalt(III) acetate/Cl-, respectively.

  在AcOH中，通过测量4-叔丁基-和4-氯-1,2-二甲基苯（1和2，分别地）与能：Br 2 /hν，CAN /溴-，CAN =硝酸铈（IV）铵，钴（III）乙酸甲酯/溴-，S 2 ö 8 - /溴-，N-溴琥珀酰亚胺（在四氯化碳4）， CL 2 /hν，CAN /氯- ，钴（III）乙酸乙酯/氯-。在溴化反应中，选择性与反应条件无关，因此表明在所有溴化体系中，Br·是实际的反应物种。非常令人惊讶的是，以1为底物，Cl 2 /hν比Br 2 /hν具有更高的选择性。对于2，这两个系统显示出相似的选择性。已经提出，在AcOH中，用于光氯化的过渡态具有电子转移特性，该电子转移特性随着底物变得更富电子而增加。取代的甲苯的相对反应性数据支持在AcOH中进行光氯化的“可变”过渡态的想法，该数据表明，随着取代基变得更多的电子供体，对速率的影响也随之增加。自在CCl中以来，AcOH在这方面必须起重要作用
• Hydrogen atom transfer vs. electron transfer in iron(III) porphyrin catalysed benzylic oxidations
  作者：Enrico Baciocchi、Manuela Crescenzi、Osvaldo Lanzalunga

  DOI：10.1039/c39900000687

  日期：——

  The scope of hydrogen atom transfer and electron transfer mechanisms has been established for the benzylic oxidations of alkylaromatic compounds and benzyltrimethylsilanes induced by an iron(III) porphyrin complex.

  已经建立了由铁（III）卟啉配合物诱导的烷基芳族化合物和苄基三甲基硅烷的苄基氧化的氢原子转移和电子转移机理的范围。
• INDOLE CARBOXAMIDES AS IKK2 INHIBITORS
  申请人：Boehm Jeffrey Charles

  公开号：US20120040958A1

  公开（公告）日：2012-02-16

  The invention is directed to novel indole carboxamide compounds. Specifically, the invention is directed to compounds according to formula (I): wherein R1, R2, R3, R4, and m are as defined herein. The compounds of the invention are inhibitors of IKK2 and can be useful in the treatment of disorders associated with inappropriate IKK2 (also known as IKKβ) activity, such as rheumatoid arthritis, asthma, rhinitis, and COPD (chronic obstructive pulmonary disease). Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting IKK2 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及新型吲哚羧酰胺化合物。具体而言，本发明涉及符合式(I)的化合物：其中R1、R2、R3、R4和m的定义如本文所述。本发明的化合物是IKK2的抑制剂，可用于治疗与不适当的IKK2（也称为IKKβ）活性相关的疾病，如类风湿性关节炎、哮喘、鼻炎和COPD（慢性阻塞性肺疾病）。因此，本发明进一步涉及包含本发明化合物的制药组合物。本发明还涉及使用本发明化合物或包含本发明化合物的制药组合物来抑制IKK2活性和治疗与之相关的疾病的方法。