2-氰基-3-甲氧基苯硼酸新戊二醇酯 | 883899-02-3

• 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-氰基-3-甲氧基苯硼酸新戊二醇酯
• 英文名称: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-6-methoxybenzonitrile
• 英文别名: neopentyl glycol ester 2-cyano-3-methoxyphenylborate
• CAS: 883899-02-3
• 化学式: C₁₃H₁₆BNO₃
• 分子量: 245.086
• InChiKey: RSLUOIPQHDWWMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.34
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Cyano-3-methoxyphenylboronic acid neopentyl glycol 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: 2-Cyano-3-methoxyphenylboronic acid neopentyl glycol ester
CAS number: 883899-02-3

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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: C13H16BNO3
Molecular weight: 245.1

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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-氰基-3-甲氧基苯硼酸新戊二醇酯 、 邻碘溴苯 在 bis-triphenylphosphine-palladium(II) chloride 、 tripotassium phosphate "n" hydrate 作用下， 以 甲苯 为溶剂， 反应 5.0h， 以36%的产率得到2'-bromo-3-methoxy-[1,1'-biphenyl]-2-carbonitrile
  参考文献：
  名称：

  Hydride-Induced Anionic Cyclization: An Efficient Method for the Synthesis of 6-H-Phenanthridines via a Transition-Metal-Free Process

  摘要：

  A novel procedure for hydride-induced anionic cyclization has been developed. It includes the reduction of a biaryl bromo-nitrile with a nucleophilic aromatic substitution (SNAr). A range of polysubstituted 6-H-phenanthridines were so obtained in moderate to good yield with good substrate tolerance. This method involves a concise transition-metal-free process and was applied to synthesize natural alkaloids.

  DOI：

  10.1021/acs.orglett.5b00544
• 作为产物：
  描述：

  硼酸三异丙酯 、 2-甲氧基苯甲腈 、 2,2-二甲基-1,3-丙二醇 在 2,2,6,6-tetramethylpiperidinyl-lithium 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.0h， 以96%的产率得到2-氰基-3-甲氧基苯硼酸新戊二醇酯
  参考文献：
  名称：

  Synthesis of Substituted 2-Cyanoarylboronic Esters

  摘要：

  [GRAPHICS]The synthesis of substituted 2-cyanoarylboronic esters is described via lithiation/in situ trapping of the corresponding methoxy-, trifluoromethyl-, fluoro-, chloro-, and bromobenzonitriles. The crude arylboronic esters were obtained in high yields and purities and with good regioselectivities.

  DOI：

  10.1021/jo052400g

文献信息

• PYRAZINECARBOXAMIDE COMPOUND
  申请人：ASTELLAS PHARMA INC.

  公开号：US20140323463A1

  公开（公告）日：2014-10-30

  [Problem] A compound which is useful as an inhibitor on EGFR T790M mutation kinase activity is provided. [Means for Solution] The present inventors have investigated a compound having an inhibitory action on an EGFR T790M mutation kinase, and have found that a pyrazinecarboxamide compound has an inhibitory action on an EGFR T790M mutation kinase, thereby completing the present invention. The pyrazinecarboxamide compound of the present invention has an inhibitory action on an EGFR T790M mutation kinase, and can be used as an agent for preventing and/or treating EGFR T790M mutation positive cancer, in another embodiment, EGFR T790M mutation positive lung cancer, in a still other embodiment, EGFR T790M mutation positive non-small cell lung cancer, in further still another embodiment, EGFR T790M mutation protein positive cancer, in further still another embodiment, EGFR T790M mutation protein positive lung cancer, in further still another embodiment, EGFR tyrosine kinase inhibitor-resistant cancer, in further still another embodiment, EGFR tyrosine kinase inhibitor-resistant lung cancer, and in further still another embodiment, EGFR tyrosine kinase inhibitor-resistant non-small cell lung cancer, or the like.

  提供一种作为EGFR T790M突变激酶活性抑制剂的化合物。 解决方案的手段 本发明人调查了一种对EGFR T790M突变激酶具有抑制作用的化合物，并发现吡嗪羧酰胺化合物对EGFR T790M突变激酶具有抑制作用，从而完成了本发明。本发明的吡嗪羧酰胺化合物对EGFR T790M突变激酶具有抑制作用，并可用作预防和/或治疗EGFR T790M突变阳性癌症的药剂，在另一实施例中，EGFR T790M突变阳性肺癌，在另一实施例中，EGFR T790M突变阳性非小细胞肺癌，在进一步的另一实施例中，EGFR T790M突变蛋白阳性癌症，在进一步的另一实施例中，EGFR T790M突变蛋白阳性肺癌，在进一步的另一实施例中，EGFR酪氨酸激酶抑制剂耐药癌症，在进一步的另一实施例中，EGFR酪氨酸激酶抑制剂耐药肺癌，在进一步的另一实施例中，EGFR酪氨酸激酶抑制剂耐药非小细胞肺癌等。
• Compounds and Uses Thereof - 848
  申请人：Chang Hui-Fang

  公开号：US20080318943A1

  公开（公告）日：2008-12-25

  This invention relates to novel compounds having the structural formula I below: and their pharmaceutically acceptable salts, tautomers or in vivo-hydrolysable precursors, compositions and methods of use thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are defined in the specification. These novel compounds provide a treatment or prophylaxis of anxiety disorders, schizophrenia, cognitive disorders, and/or mood disorders.

  本发明涉及具有下面结构式I的新化合物：及其药用盐、互变异构体或体内水解前体，其组合物和使用方法，其中R1、R2、R3、R4、R5和R6在规范中定义。这些新化合物提供了治疗或预防焦虑症、精神分裂症、认知障碍和/或情绪障碍的方法。
• Synthesis of Substituted 2-Cyanoarylboronic Esters
  作者：Morten Lysén、Henriette M. Hansen、Mikael Begtrup、Jesper L. Kristensen

  DOI：10.1021/jo052400g

  日期：2006.3.1

  [GRAPHICS]The synthesis of substituted 2-cyanoarylboronic esters is described via lithiation/in situ trapping of the corresponding methoxy-, trifluoromethyl-, fluoro-, chloro-, and bromobenzonitriles. The crude arylboronic esters were obtained in high yields and purities and with good regioselectivities.
• Novel Syntheses of Fluorenones via Nitrile-Directed Palladium-Catalyzed C–H and Dual C–H Bond Activation
  作者：Jung-Chih Wan、Jun-Min Huang、Yu-Huei Jhan、Jen-Chieh Hsieh

  DOI：10.1021/ol401063w

  日期：2013.6.7

  Novel procedures for the [Pd]/[Ag]/TFA system catalyzed cascade reactions of nitrile directed remote C-H and dual C-H bond activation with insertion of nitrile were developed, which afforded variously polysubstituted fluorenones in moderate to good yields with tolerance of a wide variety of substrates.
• Hydride-Induced Anionic Cyclization: An Efficient Method for the Synthesis of 6-<i>H</i>-Phenanthridines via a Transition-Metal-Free Process
  作者：Wei-Lin Chen、Chun-Yuan Chen、Yan-Fu Chen、Jen-Chieh Hsieh

  DOI：10.1021/acs.orglett.5b00544

  日期：2015.3.20

  A novel procedure for hydride-induced anionic cyclization has been developed. It includes the reduction of a biaryl bromo-nitrile with a nucleophilic aromatic substitution (SNAr). A range of polysubstituted 6-H-phenanthridines were so obtained in moderate to good yield with good substrate tolerance. This method involves a concise transition-metal-free process and was applied to synthesize natural alkaloids.