3-甲氧基-[1,1-联苯]-3-甲腈 | 154848-38-1

• 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: 3-甲氧基-[1,1-联苯]-3-甲腈
• 英文名称: 3'-methoxy-[1,1'-biphenyl]-3-carbonitrile
• 英文别名: 3'-methoxybiphenyl-3-carbonitrile；3-cyano-3'-methoxy-1,1'-biphenyl；3-(3-Methoxyphenyl)benzonitrile
• CAS: 154848-38-1
• 化学式: C₁₄H₁₁NO
• 分子量: 209.247
• InChiKey: GQVFIMUYNIHKKV-UHFFFAOYSA-N

物化性质

• 沸点：
  356.4±25.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090

SDS

3-甲氧基-[1,1-联苯]-3-甲腈MSDS英文版

反应信息

• 作为反应物：
  描述：

  3-甲氧基-[1,1-联苯]-3-甲腈 在 正丁基锂 、 盐酸二甲胺 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 为溶剂， 反应 87.4h， 生成 2-(3'-methoxybiphenyl-3-yl)-2-(pyridin-4-yl)thiazolidin-4-one
  参考文献：
  名称：

  Core Refinement toward Permeable β-Secretase (BACE-1) Inhibitors with Low hERG Activity

  摘要：

  By use of iterative design aided by predictive models for target affinity, brain permeability, and hERG activity, novel and diverse compounds based on cyclic amidine and guanidine cores were synthesized with the goal of finding BACE-1 inhibitors as a treatment for Alzheimer's disease. Since synthesis feasibility had low priority in the design of the cores, an extensive synthesis effort was needed to make the relevant compounds. Syntheses of these compounds are reported, together with physicochemical properties and structure-activity relationships based on in vitro data. Four crystal structures of diverse amidines binding in the active site are deposited and discussed. Inhibitors of BACE-1 with 3 mu M to 32 nM potencies in cells are shown, together with data on in vivo brain exposure levels for four compounds. The results presented show the importance of the core structure for the profile of the final compounds.

  DOI：

  10.1021/jm3011349
• 作为产物：
  描述：

  间溴苯甲腈 、 3-甲氧基苯硼酸 生成 3-甲氧基-[1,1-联苯]-3-甲腈
  参考文献：
  名称：

  Biphenyl derivatives

  摘要：

  公式I中的X、R1、R2、R3、R4和R5的含义如专利权要求书1所示的新化合物是凝血因子Xa的抑制剂，可用于预防和/或治疗血栓栓塞性疾病。

  公开号：

  US06380430B1

文献信息

• Efficient phosphine ligands for the one-pot palladium-catalyzed borylation/Suzuki–Miyaura cross-coupling reaction
  作者：You Chen、Hui Peng、Yun-Xiao Pi、Tong Meng、Ze-Yu Lian、Meng-Qi Yan、Yan Liu、Sheng-Hua Liu、Guang-Ao Yu

  DOI：10.1039/c4ob02436b

  日期：——

  We report the synthesis of 2-(anthracen-9-yl)-1H-inden-3-yl dicyclohexylphosphine and its use in palladium-catalyzed borylation/Suzuki-Miyaura cross-coupling reaction to prepare a variety of symmetrical and unsymmetrical biaryl compounds in excellent yield.

  我们报告了2-（蒽-9-基）-1H-茚满-3-基二环己基膦的合成及其在钯催化的硼化/铃木-宫浦交叉偶联反应中的制备，以制备各种对称和不对称的联芳基化合物。优良的产量。
• Biphenyl derivatives
  申请人：Merck Patent Gesellschaft mit beschraenkterHaftung

  公开号：US06380430B1

  公开（公告）日：2002-04-30

  Novel compounds of the formula I in which X, R1, R2, R3, R4 and R5 have the meaning indicated in Patent Claim 1, are inhibitors of the coagulation factor Xa and can be employed for the prophylaxis and/or therapy of thromboembolic disorders.

  公式I中的X、R1、R2、R3、R4和R5的含义如专利权要求书1所示的新化合物是凝血因子Xa的抑制剂，可用于预防和/或治疗血栓栓塞性疾病。
• [DE] BIPHENYLDERIVATE<br/>[EN] BIPHENYL DERIVATIVES<br/>[FR] DERIVES DIPHENYLIQUES
  申请人：MERCK PATENT GMBH

  公开号：WO1999057096A1

  公开（公告）日：1999-11-11

  (DE) Neue Verbindungen der Formel (I), worin X, R1, R2, R3, R4 und R5 die in Patentanspruch 1 angegebene Bedeutung haben, sind Inhibitoren des Koagulationsfaktors Xa und können zur Prophylaxe und/oder Therapie von thromboembolischen Erkrankungen eingesetzt werden.(EN) The invention relates to novel compounds of formula (I), wherein X, R1, R2, R3, R4 and R5 have the meanings cited in Patent Claim No. 1. Said compounds are inhibitors of the coagulation factor Xa and can be used for prophylaxis and/or for treating thromboembolic disorders.(FR) L'invention concerne de nouveaux composés de la formule (I) dans laquelle X, R1, R2, R3, R4 et R5 ont la signification indiquée dans la revendication 1. Ces composés sont des inhibiteurs du facteur de coagulation Xa et peuvent s'utiliser pour la prophylaxie et/ou le traitement de maladies thromboemboliques.

  根据专利要求1所述的X、R1、R2、R3、R4和R5的含义，提供了一种新型的公式（I）的复合物，作为抑制因子Ⅹa的抑制剂，可用于预防和/或治疗血栓聚合性疾病。
• Pd(OAc)₂-Catalyzed Alkoxylation of Arylnitriles via sp² C–H Bond Activation Using Cyano as the Directing Group
  作者：Wu Li、Peipei Sun

  DOI：10.1021/jo301384r

  日期：2012.9.21

  A Pd(OAc)(2)-catalyzed ortho-alkoxylation of arylnitrile was described. Using cyano as a directing group, the aromatic C-H bond can be functionalized efficiently to generate ortho-alkoxylated arylnitrile derivatives with moderate yields. The optimal reaction conditions were identified after examining various factors such as oxidant, solvent, and reaction temperature. The method was compatible to the arylnitriles with either electron-withdrawing or electron-donating groups.
• BIPHENYLDERIVATE
  申请人：MERCK PATENT GmbH

  公开号：EP1076643A1

  公开（公告）日：2001-02-21