o-羟基-alpha,alpha-二甲基苄醇 | 3045-32-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: o-羟基-alpha,alpha-二甲基苄醇
• 中文别名: 邻羟基-α，α-二甲基苄醇
• 英文名称: 2-(1-hydroxy-1-methylethyl)phenol
• 英文别名: 2-(2-Hydroxypropan-2-yl)phenol
• CAS: 3045-32-7
• 化学式: C₉H₁₂O₂
• 分子量: 152.193
• InChiKey: ZWAFTLGUMWLXJD-UHFFFAOYSA-N

物化性质

• 熔点：
  41-44 °C
• 沸点：
  252.7±7.0 °C(Predicted)
• 密度：
  1.122±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2907299090
• 危险性防范说明：
  P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313
• 危险性描述：
  H315,H319
• 储存条件：
  2-8°C

反应信息

• 作为反应物：
  描述：

  o-羟基-alpha,alpha-二甲基苄醇 在 吡啶 、 氢氧化钾 、 氯化亚砜 、 四氯化锡 、 potassium carbonate 、 potassium iodide 、 三氯氧磷 作用下， 以 甲醇 、 1,2-二氯乙烷 、 丙酮 、 苯 为溶剂， 反应 64.5h， 生成 2,3-dihydro-2,5-dimethyl-1-benzoxepin-4-en-3-one
  参考文献：
  名称：

  一些邻苯乙烯基苯氧乙酸在酰氯形成过程中的分子内酰化

  摘要：

  摘要 邻异丙烯基苯氧基乙酸 1 和 8 用亚硫酰氯处理，然后进行水处理，以中等收率提供酰化产物 4 和 9。相应的酰氯也可以与氯化锡环化。然而，来自 10 和 11 的酰氯没有进行环化。

  DOI：

  10.1080/00397919108021777
• 作为产物：
  描述：

  1-(hydroxymethyl)-1,2-oxido-4-cyclohexene 在 potassium fluoride 、 phosphate buffer 、 敌草腈 、 溴 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 乙醚 、 水 为溶剂， 反应 20.0h， 生成 o-羟基-alpha,alpha-二甲基苄醇
  参考文献：
  名称：

  Aromatization of arene 1,2-oxides. Comparison of the aromatization pathways of 1-carboxy-, 1-carbomethoxy-, 1-formyl-, 1-(hydroxymethyl)-, and 1-(2-hydroxy-2-propyl)benzene oxide

  摘要：

  DOI：

  10.1021/ja00394a029

文献信息

• CYSTEINYL LEUKOTRIENE ANTAGONISTS
  申请人：Rathod Rajendrasinh

  公开号：US20140155596A1

  公开（公告）日：2014-06-05

  The present invention relates to novel cysteinyl leukotriene (specifically LTD4) antagonists, mainly to quinolin, quinoxaline or benz[c]thiazole derivatives represented by the general formula (I), or the pharmaceutically acceptable salt thereof, process of preparation thereof, and to the use of the compounds in the preparation of pharmaceutical compositions for the therapeutic treatment of disorders related to cysteinyl leukotriene, in mammals, more specially in humans.

  本发明涉及新型半胱氨酸类白三烯（特别是LTD4）拮抗剂，主要是由一般式（I）所代表的喹啉、喹喔啉或苯[c]噻唑衍生物，或其药学上可接受的盐，其制备方法，以及在哺乳动物，特别是人类中，用这些化合物制备用于治疗与半胱氨酸类白三烯相关的疾病的药物组合物。
• Formation and reactivity of 1,3-benzodioxol-2-yl, 1,3-benzodioxan-2-yl, and related radicals. A search for an aromatic analog of the radical acetoxy rearrangement (Surzur–Tanner reaction)
  作者：Fereidoon Shahidi、Thomas T. Tidwell

  DOI：10.1139/v82-162

  日期：1982.5.1

  Reaction of the 1,3-dioxole, 9, the 1,3-dioxan, 18, and the 1,3-dioxepin, 29, with tert-butoxy radicals gave evidence in each case for formation of the corresponding 1,1-dioxyethyl radicals. No conclusive evidence for formation of any of these radicals by cyclization of acetoxyaryl radicals could be obtained. Several of the 1,1-dioxyethyl radicals reacted by rearrangement.

  1,3-二氧杂环戊烷（9）、1,3-二氧杂环己烷（18）和1,3-二氧杂环庚烷（29）与叔丁氧基自由基反应，在每种情况下都证明了相应1,1-二氧乙基自由基的形成。没有获得任何这些自由基是通过乙酰氧基芳基自由基环化形成的结论性证据。其中几种1,1-二氧乙基自由基通过重排反应。

• RESIST COMPOSITION, METHOD FOR FORMING RESIST PATTERN, POLYPHENOLIC COMPOUND FOR USE IN THE COMPOSITION, AND ALCOHOLIC COMPOUND THAT CAN BE DERIVED THEREFROM
  申请人：Mitsubishi Gas Chemical Company, Inc.

  公开号：US20160145231A1

  公开（公告）日：2016-05-26

  A resist composition containing a compound represented by the general formula (1) or (2), a method for forming a resist pattern using the composition, a polyphenolic compound for use in the composition, and an alcoholic compound that can be derived therefrom are described.

  描述了一种包含由通式（1）或（2）表示的化合物的光刻胶组合物，使用该组合物形成光刻胶图案的方法，用于该组合物的多酚化合物，以及可以由其衍生的醇化合物。
• ortho-Effect on the acid-catalyzed hydration of 2-substituted α-methylstyrenes
  作者：Ondřej Prusek、Filip Bureš、Oldřich Pytela

  DOI：10.1135/cccc2008115

  日期：——

  α-Methylstyrene and nine ortho-substituted analogs have been synthesized and the kinetics of their acid-catalyzed hydration in aqueous solutions of sulfuric acid at 25 °C have been investigated. The kinetic acidity function H_S has been constructed from the dependence of the observed rate constants k_obs on the sulfuric acid concentration. The catalytic rate constants of the acid-catalyzed hydration k_ortho have been calculated as well. The identical shape of the kinetic acidity functions for ortho- and para-derivatives confirms what the consistent mechanism A-SE2 of the acid-catalyzed hydration has already proved for the corresponding para-derivatives. The A-SE2 mechanism involves a rate-determining proton transfer of the hydrated proton to the substrate. From the dependence of the catalytic rate constants of the ortho-derivatives on the catalytic rate constants of the para-derivatives, it is seen that the logarithm of the catalytic rate constant for hydrogen as a substituent is markedly out of the range of the other substituents and, simultaneously, that the ortho-derivatives react significantly slower than the corresponding para-derivatives. In correlation with the substitent constants σ_p⁺, a reaction constant of ρ⁺ = –1.45 have been found. The constant is, in absolute value, considerably smaller than that for para-derivatives (ρ⁺ = –3.07). In parallel, the steric effects are enforced more significantly for the monoatomic substituents (slope of the Charton’s constants 3.92) than for substituents including more atoms (slope of the Charton’s constants 2.09). A small value of the reaction constant ρ⁺ has been elucidated due to the lower conjugation between the reaction centre and the benzene ring as a consequence of the geometric twist of the reaction centre out of the main aromatic plane accompanied by fading mesomeric interaction between the reaction centre and the substituents attached to the benzene ring. The isopropyl group in the carbocation is twisted less out of the aromatic plane for the monoatomic substituents and, therefore, also a small difference in the bulk of substituents has considerable steric influence on the conjugation between the carbocation and the benzene ring bearing substituents. On the contrary, the isopropyl group in the carbocations with polyatomic substituents is twisted to such a degree that changes in the bulk of substituents affect the resonant stabilization negligibly. Similar conclusions were also deduced from the correlations of the substitution constants σI and σ_R⁺.

  α-甲基苯乙烯和九个邻位取代物已经合成，并研究了它们在25°C硫酸水溶液中酸催化水合的动力学。动力学酸度函数HS已经根据观察到的速率常数kobs对硫酸浓度的依赖关系构建。酸催化水合的催化速率常数kortho也已计算。邻位取代物和对位取代物的动力学酸度函数的相同形状证实了酸催化水合的一致机制A-SE2已经为相应的对位取代物证明。A-SE2机制涉及水合质子向底物的速率决定性质子转移。从邻位取代物的催化速率常数依赖于对位取代物的催化速率常数的关系中可以看出，氢作为取代基的催化速率常数的对数明显超出了其他取代基的范围，并且同时，邻位取代物的反应速度明显比相应的对位取代物慢。与取代基常数σp+的相关性，发现了一个反应常数ρ+ = -1.45。该常数的绝对值比对位取代物的常数（ρ+ = -3.07）要小得多。与取代基常数的斜率3.92相比，对于包含更多原子的取代基（Charton常数的斜率为2.09），单原子取代基的立体效应更为显著。由于反应中心与苯环之间的共轭减弱，导致反应中心扭曲出主要芳香平面并伴随着与连接到苯环的取代基之间的消退的共轭作用，解释了反应常数ρ+的小值。对于单原子取代基，卡宾离子中的异丙基团扭曲得较少，因此，取代基的体积差异对卡宾离子与携带取代基的苯环之间的共轭影响很大。相反，对于具有多原子取代基的卡宾离子中的异丙基团扭曲程度较大，因此，取代基体积的变化对共振稳定化的影响微乎其微。类似的结论也可以从取代常数σI和σR+的相关性推导出。
• [EN] MODIFIED CYTOSINE POLYNUCLEOTIDE OLIGOMERS AND METHODS<br/>[FR] OLIGOMÈRES POLYNUCLÉOTIDIQUES DE CYTOSINE MODIFIÉE ET PROCÉDÉS CORRESPONDANTS
  申请人：CEPHEID

  公开号：WO2015153510A1

  公开（公告）日：2015-10-08

  Disclosed are modified cytosine bases that provide enhanced base-pairing affinity for guanine bases in polynucleotide hybridization complexes. Also disclosed are polynucleotide oligomers, polynucleotide hybridization complexes that comprise such modified cytosine bases. Also disclosed are various methods of use. For example, in some embodiments, modified polynucleotide oligomers disclosed herein can be used as primers and probes for nucleic acid amplification and/or detection.

  揭示了一种改良的胞嘧啶碱基，可为多核苷酸杂交复合物中鸟嘌呤碱基提供增强的碱基配对亲和力。还揭示了多核苷酸寡聚体，包括这种改良的胞嘧啶碱基的多核苷酸杂交复合物。还揭示了各种使用方法。例如，在某些实施例中，本文所揭示的改良多核苷酸寡聚体可用作核酸扩增和/或检测的引物和探针。