2,4-二氯-3-碘吡啶 | 848953-05-9

• 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: 2,4-二氯-3-碘吡啶
• 中文别名: 4-氰基-2-甲基苯硼酸频哪醇酯；4-氰基-2-甲基苯硼酸频那醇酯
• 英文名称: 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• CAS: 848953-05-9
• 化学式: C₁₄H₁₈BNO₂
• 分子量: 243.113
• InChiKey: HHMQXEPAUAWWKE-UHFFFAOYSA-N

物化性质

• 沸点：
  369.6±35.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.17
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Cyano-2-methylphenylboronic acid, pinacol ester
Synonyms: 3-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

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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: 4-Cyano-2-methylphenylboronic acid, pinacol ester
CAS number: 848953-05-9

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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, refrigerated.
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: C14H18BNO2
Molecular weight: 243.1

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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：

  2,4-二氯-3-碘吡啶 在 air 作用下， 反应 16.0h， 以14.7 mg的产率得到3-甲基-4-羟基-苯甲腈
  参考文献：
  名称：

  芳基卤化物的可见光光氧化还原硼化和随后的好氧氧化羟化反应

  摘要：

  开发了有效和实用的芳基卤化物的可见光光氧化还原硼化和随后的好氧氧化羟基化反应。该方案使用容易获得的芳基卤化物和双（频哪醇）二硼烷为原料，fac- Ir（ppy）3作为光催化剂，并以高收率获得了相应的芳基硼酸酯和苯酚。该方法显示出一些优点，包括简单的设备，温和的条件，容易的操作和广泛的底物范围。因此，它们应该为化学转化提供有价值的策略。

  DOI：

  10.1021/acs.orglett.6b02553
• 作为产物：
  描述：

  4-溴-3-甲基苯甲腈 在 盐酸 、 正丁基锂 、 水 、 magnesium sulfate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 16.17h， 生成 2,4-二氯-3-碘吡啶
  参考文献：
  名称：

  锂化-硼化方法对艾司西酞普兰的对映体富集合成

  摘要：

  艾司西酞普兰的不对称合成已通过锂化-硼化反应作为关键步骤完成。制备了适当官能化的对映体富集的氨基甲酸酯（er 98：2）和硼酸酯偶联剂，在用s -BuLi脱质子化并进行硼酸酯化后，以42％的收率和93：7 er的价格获得了叔醇。发现锂化-硼化反应可耐受腈，苄醇和N -Boc官能团。在另外三个步骤中将叔醇转化为依他普仑。

  DOI：

  10.1016/j.tet.2011.09.142
• 作为试剂：
  描述：

  2,4-二氯-3-碘吡啶 、 (S)-4-((tert-butoxycarbonyl)(methyl)amino)-1-(4-fluorophenyl)butyl diisopropylcarbamate 在 2,4-二氯-3-碘吡啶 作用下， 以44的产率得到tert-butyl N-[(4S)-4-(4-cyano-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxybutyl]-N-methylcarbamate
  参考文献：
  名称：

  Tetrahedron 2011,67,10082-10088

  摘要：

  DOI：

文献信息

• [EN] 2-METHYL-QUINAZOLINES<br/>[FR] 2-MÉTHYL-QUINAZOLINES
  申请人：BAYER PHARMA AG

  公开号：WO2018172250A1

  公开（公告）日：2018-09-27

  The present invention describes 2-methyl-quinazoline compounds of general formula (I), methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions. The 2-methyl substituted quinazoline compounds of general formula(I) effectively and selectively inhibit the Ras-Sos interaction without significantly targeting the EGFR receptor. They are therefore useful for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, such as cancer as a sole agent or in combination with other active ingredients.

  本发明描述了一般式(I)的2-甲基喹唑啉化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及用于制造药物组合物的该化合物的用途。一般式(I)的2-甲基取代喹唑啉化合物有效且选择性地抑制Ras-Sos相互作用，而不显著靶向EGFR受体。因此，它们对于治疗或预防疾病特别是高增殖性疾病，如癌症作为单一药剂或与其他活性成分组合使用是有用的。
• [EN] SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS<br/>[FR] DERIVES DE TRIAZOLES SUBSTITUES EN TANT QU'ANTAGONISTES DE L'OXYTOCINE
  申请人：PFIZER LTD

  公开号：WO2005028452A1

  公开（公告）日：2005-03-31

  The present invention relates to a class of substituted 1,2,4-triazoles of formula (I) with activity as oxytocin antagonists, uses thereof, processes for the preparation thereof and compositions containing, said, inhibitors. These inhibitors have utility in a variety of therapeutic areas including sexual dysfunction, particularly premature ejaculation (P.E.).

  本发明涉及一类具有催产素拮抗活性的取代1,2,4-三唑化合物（I）的用途，其制备方法以及含有该类抑制剂的组合物。这些抑制剂在包括性功能障碍在内的多种治疗领域具有用途，特别是早泄（P.E.）。
• SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease
  作者：Cy V. Credille、Christine N. Morrison、Ryjul W. Stokes、Benjamin L. Dick、Yifan Feng、Jiaxing Sun、Yao Chen、Seth M. Cohen

  DOI：10.1021/acs.jmedchem.9b00747

  日期：2019.11.14

  relationships were established and used to generate inhibitors of influenza endonuclease with tight-binding affinities. The activity of these inhibitors was analyzed using a fluorescence-quenching-based nuclease activity assay, and binding was validated using differential scanning fluorometry. Lead compounds were found to be highly selective for PAN endonuclease against several related dinuclear and mononuclear

  据报道，在流感抗病毒药的开发方面做出了重大努力，包括RNA依赖性RNA聚合酶PA N端（PAN）核酸内切酶抑制剂。基于最近鉴定出的用于抑制PAN核酸内切酶的高活性金属结合药效基团（MBP），开展了基于片段的药物开发活动。在配位化学和基于结构的药物设计的指导下，MBP支架被精制以提高活性和选择性。建立了结构-活性关系并用于产生具有紧密结合亲和力的流感核酸内切酶抑制剂。使用基于荧光猝灭的核酸酶活性测定法分析这些抑制剂的活性，并使用差示扫描荧光法验证结合。发现铅化合物对PAN核酸内切酶对几种相关的双核和单核金属酶具有高度选择性。这项研究中结合了生物无机和药物化学原理，产生了一些具有高配体效率的最活跃的体外流感PAN核酸内切酶抑制剂。
• Phosphorescent κ ³ ‐(N^C^C)‐Gold(III) Complexes: Synthesis, Photophysics, Computational Studies and Application to Solution‐Processable OLEDs
  作者：Hélène Beucher、Sudhir Kumar、Roopender Kumar、Estíbaliz Merino、Wei‐Hsu Hu、Gerrit Stemmler、Sergio Cuesta‐Galisteo、Jorge A. González、Léonard Bezinge、Jakub Jagielski、Chih‐Jen Shih、Cristina Nevado

  DOI：10.1002/chem.202003571

  日期：2020.12.23

  Efficient OLED devices have been fabricated using organometallic complexes of platinum group metals. Still, the high material cost and low stability represent central challenges for their application in commercial display technologies. Based on its innate stability, gold(III) complexes are emerging as promising candidates for high‐performance OLEDs. Here, a series of alkynyl‐, N‐heterocyclic carbene

  使用铂族金属的有机金属配合物已经制造了有效的OLED器件。仍然，高材料成本和低稳定性代表了它们在商业显示技术中的应用面临的主要挑战。基于其固有的稳定性，金（III）配合物正在成为高性能OLED的有希望的候选者。在此，一连串的炔基，ñ -杂环卡宾（NHC） -和芳基-金（III）配合物的稳定化的一个κ 3 - （N ^ C ^ C）模板已经制备和它们的光物理性质已被详细表征。这些化合物表现出良好的光致发光量子效率（η PL），最高可达33％。通过辅助配体和钳模板上的变化，PL发射可以从天蓝色变为黄绿色。此外，基于一些这些络合物的溶液加工的OLED器件显示显着的发射性质（η CE 46.6 cd.A -1和η EXT 14.0％），从而展示了这些基序以用于显示和照明的低成本制造的电势技术。
• [EN] NOVEL THIOPHENE INHIBITORS OF S-NITROSOGLUTATHIONE REDUCTASE<br/>[FR] NOUVEAUX INHIBITEURS THIOPHÈNES DE LA S-NITROSOGLUTATHIONE RÉDUCTASE
  申请人：N30 PHARMACEUTICALS LLC

  公开号：WO2011075478A1

  公开（公告）日：2011-06-23

  The present invention is directed to novel thiophene inhibitors of S-nitrosoglutathione reductase (GSNOR), pharmaceutical compositions comprising such GSNOR inhibitors, and methods of making and using the same.

  本发明涉及新型噻吩S-亚硝基谷胱甘肽还原酶（GSNOR）抑制剂，包括此类GSNOR抑制剂的制药组合物，以及制备和使用它们的方法。