4-benzylbenzyl alcohol | 35714-20-6

• 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: 4-benzylbenzyl alcohol
• 英文别名: (4-benzylphenyl)methanol；4-(phenylmethyl)benzenemethanol
• CAS: 35714-20-6
• 化学式: C₁₄H₁₄O
• mdl: MFCD11846511
• 分子量: 198.265
• InChiKey: MHZOFWFRCQRXIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2906299090

反应信息

• 作为反应物：
  描述：

  4-benzylbenzyl alcohol 在 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 1-氯甲基-4-苄基苯
  参考文献：
  名称：

  METHOD OF PRODUCING 2-AMINONICOTINIC ACID BENZYL ESTER DERIVATIVES

  摘要：

  本发明提供了一种高产率和高纯度生产2-氨基烟酸苄酯衍生物的方法。通过在极性溶剂中，在规定碱的存在下，将苄卤代衍生物与2-氨基烟酸衍生物反应，可以获得高产率和高纯度的2-氨基烟酸苄酯衍生物。

  公开号：

  US20160318868A1
• 作为产物：
  描述：

  4-甲基二苯甲酮 在 chromium(VI) oxide 、 盐酸 、 lithium aluminium tetrahydride 、 硫酸 、 溶剂黄146 、 汞 、 锌 作用下， 以 乙醚 为溶剂， 生成 4-benzylbenzyl alcohol
  参考文献：
  名称：

  Chemistry and Stereochemistry of Benzyl-Benzyl Interactions in MH+ Ions of Dibenzyl Esters upon Chemical Ionization and Collision-induced Dissociation Conditions

  摘要：

  Isobutane chemical ionization mass spectra of dibenzyl esters of a wide variety of aliphatic, olefinic, alicyclic and aromatic dicarboxylic acids exhibit abundant m/z 181 C14H13+ ions, indicating a highly general rearrangement process involving the formation of a new bond between the two benzyl groups. An extensive collision-induced dissociation and deuterium labeling study suggested that these ions are an almost equimolar mixture of isomeric alpha-o-tolylbenzyl, alpha-p-tolylbenzyl and p-benzylbenzyl cation structures, and this composition is identical for all the diesters examined This structural assignment of the C14H13+ ions suggests a mechanistic pathway for their generation, based on the formation of the new bond between tbe benzyl methylene group of the protonated benzoxycarbonyl and the phenyl ring of the otter ester moiety via pi- (and/or ion-neutral) and a-complexes. Stereoisomeric diesters show an unusual steric effect: trans-isomers give rise to much more abundant C14H13+ ions than the cis counterparts, This behavior is explained by stabilized proton-bridged structures of the MH+ ions of the cis-isomers. (C) 1997 by John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1096-9888(199705)32:5<515::aid-jms504>3.0.co;2-b

文献信息

• Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct <i>N</i>-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment
  作者：Weikang Li、Ming Huang、Jiahao Liu、Yong-Liang Huang、Xiao-Bing Lan、Zongren Ye、Cunyuan Zhao、Yan Liu、Zhuofeng Ke

  DOI：10.1021/acscatal.1c02956

  日期：2021.8.20

  An example of homogeneous Mo-catalyzed direct N-alkylation of anilines or nitroarenes with alcohols is presented. The DFT aimed design suggested the easily accessible bis-NHC-Mo(0) complex features a strong hydride-donating ability, achieving effective N-alkylation of anilines or challenging nitroarenes with alcohols. The enhanced hydride-donating strategy should be useful in designing highly active

  介绍了均相 Mo 催化的苯胺或硝基芳烃与醇的直接N-烷基化的例子。DFT 目标设计表明，易于获得的双-NHC-Mo(0) 配合物具有强大的氢化物供体能力，可实现苯胺的有效N-烷基化或用醇挑战硝基芳烃。增强的氢化物捐赠策略应该有助于设计用于借氢转化的高活性系统。
• Copper‐mediated simple and direct aerobic oxidative esterification of arylacetonitriles with alcohols/phenols
  作者：Jianyu Dong、Xiuling Chen、Fangyan Ji、Lixin Liu、Lebin Su、Min Mo、Jian‐Sheng Tang、Yongbo Zhou

  DOI：10.1002/aoc.6073

  日期：2021.1

  A simple and direct aerobic oxidative esterification reaction of arylacetonitriles with alcohols/phenols is achieved in the presence of a copper salt and molecular oxygen, which produces a broad range of aryl carboxylic acid esters in good to high yields. Copper salt plays multiple roles in the transformation, which allows the oxygenation of CH bond, cleavage of inert CC bond, and formation of CO

  在铜盐和分子氧的存在下，芳基乙腈与醇/酚的简单直接的好氧氧化酯化反应得以实现，从而以良好或高收率生产了多种芳基羧酸酯。铜盐起着变换，这允许C的氧合多个角色 H键的，惰性的C裂解 C键，C和形成一锅O键而没有任何的酸，碱，配体的帮助下，等等。该反应提供了从容易获得的起始原料向官能化的酯，特别是苯甲酸芳基酯的简单，直接和有效的方案。
• Organic compounds
  申请人：Palermo Gabriel Mark

  公开号：US20050234042A1

  公开（公告）日：2005-10-20

  Novel compounds that inhibit the binding of the Smac protein to Inhibitor of Apoptosis Proteins (IAPs) of the formula I

  抑制Smac蛋白与凋亡抑制蛋白(IAPs)结合的新化合物的化学式为I。
• Structure−Activity Relationship Studies on 1-[2-(4-Phenylphenoxy)ethyl]pyrrolidine (SC-22716), a Potent Inhibitor of Leukotriene A₄ (LTA₄) Hydrolase
  作者：Thomas D. Penning、Nizal S. Chandrakumar、Barbara B. Chen、Helen Y. Chen、Bipin N. Desai、Stevan W. Djuric、Stephen H. Docter、Alan F. Gasiecki、Richard A. Haack、Julie M. Miyashiro、Mark A. Russell、Stella S. Yu、David G. Corley、Richard C. Durley、Brian F. Kilpatrick、Barry L. Parnas、Leslie J. Askonas、James K. Gierse、Elizabeth I. Harding、Maureen K. Highkin、James F. Kachur、Suzanne H. Kim、Gwen G. Krivi、Doreen Villani-Price、E. Yvonne Pyla、Walter G. Smith、Nayereh S. Ghoreishi-Haack

  DOI：10.1021/jm990496z

  日期：2000.2.1

  program, SC-22716 (1, 1-[2-(4-phenylphenoxy)ethyl]pyrrolidine) was identified as a potent inhibitor of LTA(4) hydrolase. Structure-activity relationship (SAR) studies around this structural class resulted in the identification of a number of novel, potent inhibitors of LTA(4) hydrolase, several of which demonstrated good oral activity in a mouse ex vivo whole blood assay.

  白三烯B（4）（LTB（4））是促炎性介质，已与包括炎症性肠病（IBD）和牛皮癣在内的多种疾病的发病机制有关。由于LTA（4）水解酶的作用是LTB（4）生产的限速步骤，因此该酶代表了抑制LTB（4）生产的诱人药理学目标。通过内部筛选程序，SC-22716（1，1- [2-（4-苯基苯氧基）乙基]吡咯烷）被确定为LTA（4）水解酶的有效抑制剂。围绕此结构类别的结构活性关系（SAR）研究导致鉴定了许多新型的，有效的LTA（4）水解酶抑制剂，其中几种在小鼠离体全血试验中表现出良好的口服活性。
• BIARYL SUBSTITUTED HETEROCYCLE INHIBITORS OF LTA4H FOR TREATING INFLAMMATION
  申请人：Sandanayaka Vincent

  公开号：US20070066820A1

  公开（公告）日：2007-03-22

  The present invention relates to a chemical genus of biaryl substituted heterocycle inhibitors of LTA4H (leukotriene A4 hydrolase) useful for the treatment and prevention and prophylaxis of inflammatory diseases and disorders. The compounds have general formula Ψ: An example is

  这项发明涉及一种化学类别的双芳基取代杂环抑制剂，用于治疗、预防和预防炎症性疾病和紊乱。这些化合物具有一般公式Ψ：一个例子是