5-氰基-2-甲氧基苯硼酸频那醇酯 | 706820-96-4

• 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: 5-氰基-2-甲氧基苯硼酸频那醇酯
• 英文名称: 4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• CAS: 706820-96-4
• 化学式: C₁₄H₁₈BNO₃
• 分子量: 259.113
• InChiKey: GXTWYHOENGPGPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.87
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  51.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H312,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Cyano-2-methoxyphenylboronic acid pinacol ester
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 5-Cyano-2-methoxyphenylboronic acid pinacol ester
CAS number: 706820-96-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C14H18BNO3
Molecular weight: 259.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氰基-2-甲氧基苯硼酸频那醇酯 在 盐酸 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 24.0h， 生成 4-Methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyridin-4-yl]benzonitrile
  参考文献：
  名称：

  Discovery of 4-phenyl-2-phenylaminopyridine based TNIK inhibitors

  摘要：

  A series of compounds based on a 4-phenyl-2-phenylaminopyridine scaffold that are potent and selective inhibitors of Traf2- and Nck-interacting kinase (TNIK) activity are described. These compounds were used as tools to test the importance of TNIK kinase activity in signaling and proliferation in Wnt-activated colorectal cancer cells. The results indicate that pharmacological inhibition of TNIK kinase activity has minimal effects on either Wnt/TCF4/beta-catenin-driven transcription or viability. The findings suggest that the kinase activity of TNIK may be less important to Wnt signaling than other aspects of TNIK function, such as its putative role in stabilizing the TCF4/beta-catenin transcriptional complex. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.013
• 作为产物：
  描述：

  3-溴-4-羟基氰苯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 二甲基亚砜 、 乙腈 为溶剂， 反应 8.0h， 生成 5-氰基-2-甲氧基苯硼酸频那醇酯
  参考文献：
  名称：

  [EN] ALANINE-BASED MODULATORS OF PROTEOLYSIS AND ASSOCIATED METHODS OF USE
  [FR] MODULATEURS DE PROTÉOLYSE À BASE D'ALANINE ET PROCÉDÉS D'UTILISATION ASSOCIÉS

  摘要：

  描述涉及抑制凋亡蛋白（TAPs）结合化合物，包括包含相同的A功能化合物，这些化合物作为靶向泛素化的调节剂发挥作用，特别是根据本发明的双功能化合物抑制各种多肽和其他蛋白质的化合物。具体而言，描述提供了一端含有结合到IAP E3泛素连接酶的配体，另一端含有结合到靶蛋白的基团的化合物，使得靶蛋白靠近泛素连接酶以促使该蛋白的降解（和抑制）。可以合成化合物，表现出与几乎任何类型的靶向多肽的降解/抑制一致的广泛药理活性。

  公开号：

  WO2017011590A1

文献信息

• [EN] SUBSTITUTED PURINONE COMPOUNDS<br/>[FR] COMPOSÉS DE PURINONE SUBSTITUÉS
  申请人：NOVARTIS AG

  公开号：WO2014115077A1

  公开（公告）日：2014-07-31

  The invention relates to compounds of formula (I): (I) as described herein, pharmaceutical preparations comprising such compounds, uses and methods of use for such compounds in the treatment of a disorder or a disease mediated by the activity of MDM2 and/or MDM4, and combinations comprising such compounds.

  该发明涉及以下式(I)的化合物：(I)，如本文所述，包括这种化合物的药物制剂，以及在治疗由MDM2和/或MDM4活性介导的疾病或疾病中使用这种化合物的用途和方法，以及包含这种化合物的组合物。
• Sterically Directed Functionalization of Aromatic C−H Bonds:  Selective Borylation Ortho to Cyano Groups in Arenes and Heterocycles
  作者：Ghayoor A. Chotana、Michael A. Rak、Milton R. Smith

  DOI：10.1021/ja0428309

  日期：2005.8.1

  Ir-catalyzed borylations of 4-substituted benzonitriles are described. In contrast to electrophilic aromatic substitutions and directed ortho metalations, C-H activation/borylation enables functionalization at the 2-position, adjacent to the cyano group, when the 4-subsitutent is larger than cyano. When an excess of borane reagent is used, diborylation can be achieved with a single regioisomer being

  描述了 4-取代苄腈的 Ir 催化硼化。与亲电芳香取代和定向邻位金属化相反，当 4-取代基大于氰基时，CH 活化/硼酸化能够在与氰基相邻的 2-位进行官能化。当使用过量的硼烷试剂时，在某些情况下可以通过形成单一区域异构体来实现二硼化。还报道了空间定向硼酸化扩展到氰基取代的五元和六元环杂环。
• Development of Potent <i>Pf</i>CLK3 Inhibitors Based on TCMDC-135051 as a New Class of Antimalarials
  作者：Amit Mahindra、Omar Janha、Kopano Mapesa、Ana Sanchez-Azqueta、Mahmood M. Alam、Alfred Amambua-Ngwa、Davis C. Nwakanma、Andrew B. Tobin、Andrew G. Jamieson

  DOI：10.1021/acs.jmedchem.0c00451

  日期：2020.9.10

  fluorescence energy transfer assay against the full-length recombinant protein kinase PfCLK3, and 11 analogues were further assessed in asexual 3D7 (chloroquine-sensitive) strains of P. falciparum parasites. SAR relating to rings A and B was established. These data together with analysis of activity against parasites collected from patients in the field suggest that TCMDC-135051 (1) is a promising lead

  蛋白激酶Pf CLK3 在疟原虫 RNA 剪接的调节中起关键作用，对恶性疟原虫的血期生存至关重要。我们最近验证了Pf CLK3 作为疟疾的药物靶点，具有预防、阻断传播和治疗的潜力。在这里，我们描述了我们最初的热门 TCMDC-135051 (1)的合成以及与基于 7-氮杂吲哚的系列建立结构-活性关系的努力。在针对全长重组蛋白激酶Pf CLK3 的时间分辨荧光能量转移测定中评估了总共 14 种类似物，并在无性 3D7（氯喹敏感）菌株中进一步评估了 11 种类似物。恶性疟原虫寄生虫。建立了与 A 环和 B 环相关的 SAR。这些数据连同从该领域的患者中收集的针对寄生虫的活性分析表明，TCMDC-135051 (1)是一种很有前途的先导化合物，可用于开发具有针对Pf CLK3的新作用机制的新型抗疟药。
• [EN] MODIFIED BENZOFURAN-CARBOXAMIDES AS GLUCOSYLCERAMIDE SYNTHASE INHIBITORS<br/>[FR] BENZOFURAN-CARBOXAMIDES MODIFIÉS COMME INHIBITEURS DU GLUCOSYLCÉRAMIDE SYNTHASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2022060764A1

  公开（公告）日：2022-03-24

  The present invention relates to Compounds of Formula I: and pharmaceutically acceptable salts or prodrug thereof. The present invention also relates to compositions comprising at least one compound of Formula I, and methods of using the compounds of Formula I for treatment or prophylaxis of lysosomal storage diseases, neurodegenerative disease, cystic disease, cancer, or a diseases or disorders associated with elevated levels of glucosylceramide (GlcCer), glucosylsphingosine (GlcSph) and/or other glucosylceramide-based glycosphingolipids (GSLs).

  本发明涉及式I的化合物及其药学上可接受的盐或前药。本发明还涉及包含至少一种式I化合物的组合物，以及使用式I化合物用于治疗或预防溶酶体贮积病、神经退行性疾病、囊性疾病、癌症或与升高的葡糖鞘氨醇脂（GlcCer）、葡糖鞘氨醇（GlcSph）和/或其他基于葡糖鞘氨醇脂（GSLs）的葡糖鞘氨醇脂相关疾病或障碍的方法。
• 2-(2-Hydroxybiphenyl-3-yl)-1h-benzoimidazole-5-carboxamidine derivatives as factor viia inhibitors
  申请人：Kolesnikov Aleksandr

  公开号：US20060205942A1

  公开（公告）日：2006-09-14

  The present invention relates to novel inhibitors of Factors VIIa, IXa, Xa, XIa, in particular Factor VIIa, pharmaceutical compositions comprising these inhibitors, and methods for using these inhibitors for treating or preventing thromboembolic disorders, cancer or rheumatoid arthritis. Processes for preparing these inhibitors are also disclosed.

  本发明涉及新型因子VIIa，IXa，Xa，XIa的抑制剂，尤其是因子VIIa，包含这些抑制剂的制药组合物，以及使用这些抑制剂治疗或预防血栓栓塞性疾病、癌症或类风湿性关节炎的方法。还公开了制备这些抑制剂的过程。