2-氰吡啶-3-硼酸频哪酯 | 878194-93-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-氰吡啶-3-硼酸频哪酯
• 中文别名: 2-氰吡啶-3-硼酸频哪酯,95；2-氰基吡啶-3-硼酸频那醇酯；2-氰基-4-(4,4,5,5-四甲基-[1,3,2]二氧硼戊环-2-基)吡啶
• 英文名称: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• 英文别名: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile
• CAS: 878194-93-5
• 化学式: C₁₂H₁₅BN₂O₂
• mdl: MFCD08458477
• 分子量: 230.074
• InChiKey: CZYZGSPKMBKQBK-UHFFFAOYSA-N

物化性质

• 熔点：
  58-61℃
• 沸点：
  382.9±27.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  按规定使用和贮存的不会分解，避光以防止氧化。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 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：
  55.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P233,P260,P261,P264,P270,P271,P280,P301+P310,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P330,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Cyanopyridine-3-boronic acid pinacol ester
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Cyanopyridine-3-boronic acid pinacol ester
CAS number: 878194-93-5

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H15BN2O2
Molecular weight: 230.1

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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-氰吡啶-3-硼酸频哪酯 在 Oxone 、 碳酸氢钠 作用下， 以 水 、 丙酮 为溶剂， 反应 0.33h， 以93%的产率得到2-氰基-3-羟基吡啶
  参考文献：
  名称：

  Straightforward Access to Ethyl 3-Aminofuropyridine-2-carboxylates from 1-Chloro-2-cyano- or 1-Hydroxy-2-cyano-Substituted Pyridines

  摘要：

  描述并详细讨论了合成四种乙基3-氨基呋喃吡啶-2-羧酸酯的条件。起始材料为1-氯-2-氰基吡啶或1-氰基-2-羟基吡啶。

  DOI：

  10.1055/s-2007-990810
• 作为产物：
  描述：

  在 盐酸 、 magnesium sulfate 作用下， 以 甲苯 为溶剂， 反应 12.0h， 生成 2-氰吡啶-3-硼酸频哪酯
  参考文献：
  名称：

  Synthesis ofortho-Cyanopyridylboronic Acids and Esters toward Cyano-Functionalized Bipyridines

  摘要：

  这项工作描述了邻氰基吡啶硼酸和酯的合成。评估了它们与吡啶卤化物在铃木交叉偶联反应中的反应性，结果表明氰基吡啶硼酸酯似乎比其对应的酸更稳定。这些酯使我们能够合成新的氰基双吡啶体系。

  DOI：

  10.1055/s-2005-922772

文献信息

• [EN] MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE<br/>[FR] MODULATEURS D'INDOLAMINE 2,3-DIOXYGÉNASE
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017195149A1

  公开（公告）日：2017-11-16

  Provided are IDO inhibitor compounds of Formula I and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and methods for their use in the prevention and/or treatment of diseases.

  提供的是IDO抑制剂化合物，其化学式为I，以及它们的药用可接受盐，它们的药物组合物，它们的制备方法，以及它们在预防或治疗疾病中的用途。
• [EN] PYRROLOPYRIDAZINE COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS DE PYRROLOPYRIDAZINE UTILISÉS COMME INHIBITEURS DE KINASE
  申请人：GOSSAMER BIOSERVICES INC

  公开号：WO2022109492A1

  公开（公告）日：2022-05-27

  Described herein are inhibitors of JAK kinases, pharmaceutical compositions comprising them, processes for preparing them and uses of such inhibitors to treat or prevent diseases, disorders and conditions associated with kinase function.

  本文描述了JAK激酶抑制剂，包括它们的制药组合物、制备它们的过程以及使用这些抑制剂来治疗或预防与激酶功能相关的疾病、紊乱和病况。
• The synthesis of three new heterocycles: the pyrido[4,3 or 3,4 or 2,3-c]-1,5-naphthyridines
  作者：Thomas Cailly、Frédéric Fabis、Rémi Legay、Hassan Oulyadi、Sylvain Rault

  DOI：10.1016/j.tet.2006.10.046

  日期：2007.1

  Pyrido[4,3 or 3,4 or 2,3-c]-1,5-naphthyridines were obtained with good yields after chlorodehydroxylation and dehalogenation reactions starting from the parent pyridonaphthyridinones. These pyridonaphthyridinones were synthesized in a two-step procedure using a Suzuki cross-coupling reaction between 2-chloro-3-fluoropyridine and orthocyanopyridylboronic esters followed by a KOH-mediated anionic ring

  从母体吡啶并吡啶并吡啶酮开始进行氯脱羟基化和脱卤反应后，可得到高产率的吡啶并[4,3或3,4或2,3 - c ] -1,5-萘啶。使用2-氯-3-氟吡啶与原氰基吡啶基硼酸酯之间的Suzuki交叉偶联反应，然后进行KOH介导的阴离子闭环，以两步法合成这些吡啶并萘并吡啶并酮。
• [EN] PURINE DERIVATIVES AS ANTICANCER AGENTS<br/>[FR] DÉRIVÉS DE PURINE UTILISÉS EN TANT QU'AGENTS ANTICANCÉREUX
  申请人：TANGO THERAPEUTICS INC

  公开号：WO2022197892A1

  公开（公告）日：2022-09-22

  Compounds are provided according to Formula (I). Formula (I), and pharmaceutically acceptable salts, hydrates, solvates, prodrugs, tautomers and. stereoisomers, as well as pharmaceutical compositions, wherein Ring B, Ring A, RA, Rb, Rc, Rc', R1, R2, R6, m and n are as defined herein. The compounds disclosed herein are contemplated to be useful for the prevention and treatment of a variety of conditions.

  化合物按照公式（I）提供。公式（I），以及药学上可接受的盐，水合物，溶剂物，前药，互变异构体和立体异构体，以及药物组成物，其中环B，环A，RA，Rb，Rc，Rc'，R1，R2，R6，m和n如本文所定义。本文所披露的化合物被认为对预防和治疗多种疾病有用。
• 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.