3-氰嘧啶-4-硼酸频哪酯 | 878194-92-4

• 物质功能分类: 医药中间体 - 杂环化合物 - 酯类 - 嘧啶类化合物
• 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: 3-氰嘧啶-4-硼酸频哪酯
• 中文别名: 3-氰嘧啶-4-硼酸频哪酯,95；3-氰基吡啶-4-硼酸频那醇酯；3-氰基-4-(4,4,5,5-四甲基-[1,3,2]二氧硼戊环-2-基)吡啶；3-氰嘧啶-4-硼酸频哪酯,95%
• 英文名称: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
• 英文别名: 3-cyanopyridine-4-boronic acid pinacol ester；4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• CAS: 878194-92-4
• 化学式: C₁₂H₁₅BN₂O₂
• mdl: MFCD09037481
• 分子量: 230.074
• InChiKey: LUDBQHAQFBWGNI-UHFFFAOYSA-N

物化性质

• 熔点：
  97-99℃
• 沸点：
  369.6±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)：
  2.4
• 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：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Cyanopyridine-4-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: 3-Cyanopyridine-4-boronic acid pinacol ester
CAS number: 878194-92-4

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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.
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：

  3-氰嘧啶-4-硼酸频哪酯 在 盐酸 、 (π-crotyl)Pd(JohnPhos)Cl 、 氢气 、 双氧水 、 sodium carbonate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 水 为溶剂， 20.0~80.0 ℃ 、5.07 MPa 条件下， 反应 9.0h， 生成 4-(4,5-dichloro-2-[[2-(trimethyl silyl)ethoxy]methoxy]phenyl)piperidine-3-carboxamide
  参考文献：
  名称：

  [EN] ARYL HETEROCYCLIC COMPOUNDS AS KV1.3 POTASSIUM SHAKER CHANNEL BLOCKERS
  [FR] COMPOSÉS D'ARYLE HÉTÉROCYCLIQUES EN TANT QUE BLOQUEURS DES CANAUX POTASSIQUES SHAKER KV1.3

  摘要：

  本发明涉及一种化合物，其化学式为（I），或其药学上可接受的盐，其中取代基如本文所定义。还描述了包含该化合物的药物组合物以及使用该药物的方法。

  公开号：

  WO2021071802A1
• 作为产物：
  描述：

  3-氰基吡啶 在 2,2,6,6-四甲基哌啶 、 盐酸 、 正丁基锂 、 magnesium sulfate 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 12.5h， 生成 3-氰嘧啶-4-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

• AMYLOID TARGETING AGENTS AND METHODS OF USING THE SAME
  申请人：The Regents of the University of California

  公开号：US20180327373A1

  公开（公告）日：2018-11-15

  Provided herein is the design and synthesis of novel molecular rotor fluorophores useful for detection of amyloid or amyloid like proteins. The fluorophores are designed to exhibit enhanced fluorescence emission upon associating with amyloid or amyloid like proteins as compared to unbound compound. Also disclosed herein are methods for treating diseases associated with amyloid or amyloid like proteins.

  本文提供了用于检测淀粉样或类淀粉蛋白的新型分子转子荧光团的设计和合成。这些荧光团被设计为与淀粉样或类淀粉蛋白结合时，与未结合化合物相比表现出增强的荧光发射。本文还披露了治疗与淀粉样或类淀粉蛋白相关疾病的方法。
• [EN] SUBSTITUTED 4,5,6,7-TETRAHYDRO-PYRAZOLO[1,5-a]PYRAZINE DERIVATIVES AND 5,6,7,8-TETRAHYDRO-4H-PYRAZOLO[1,5-a][1,4]DIAZEPINE DERIVATIVES AS ROS1 INHIBITORS<br/>[FR] DÉRIVÉS 4,5,6,7-TÉTRAHYDRO-PYRAZOLO[1,5-A]PYRAZINE SUBSTITUÉS ET DÉRIVÉS 5,6,7,8-TÉTRAHYDRO-4H-PYRAZOLO[1,5-A][1,4]DIAZÉPINE UTILISÉS COMME INHIBITEURS DE ROS1
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2015144799A1

  公开（公告）日：2015-10-01

  The present invention relates to substituted 4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrazine derivatives and 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine derivatives of formula (I) wherein the variables have the meaning defined in the claims. The compounds according to the present invention are useful as ROS 1 inhibitors. The invention further relates to processes for preparing such novel compounds, pharmaceutical compositions comprising said compounds as an active ingredient as well as the use of said compounds as a medicament.

  本发明涉及取代的4,5,6,7-四氢吡唑并[1,5-a]吡嗪衍生物和5,6,7,8-四氢-4H-吡唑并[1,5-a][1,4]二氮杂环衍生物的公式(I)中的变量具有权利要求中定义的含义。根据本发明的化合物可用作ROS 1抑制剂。本发明还涉及制备这种新化合物的方法，包含所述化合物作为活性成分的药物组合物，以及将所述化合物用作药物的用途。
• [EN] 3-AMINO-1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONES<br/>[FR] 3-AMINO -1,5,6,7-TÉTRAHYDRO-4 H-INDOL-4-ONES
  申请人：BAYER PHARMA AG

  公开号：WO2015193339A1

  公开（公告）日：2015-12-23

  Compounds of formula (I) which are inhibitors of Bub1 kinase, processes for their production and their use as pharmaceuticals.

  式(I)的化合物是Bub1激酶的抑制剂，其制备方法及其作为药物的用途。
• [EN] ARYLMETHYLENE AROMATIC COMPOUNDS AS KV1.3 POTASSIUM SHAKER CHANNEL BLOCKERS<br/>[FR] COMPOSÉS AROMATIQUES D'ARYLMÉTHYLÈNE EN TANT QUE BLOQUEURS DES CANAUX D'AGITATEUR POTASSIQUE KV1.3
  申请人：DE SHAW RES LLC

  公开号：WO2021071821A1

  公开（公告）日：2021-04-15

  A compound of Formula (I), or a pharmaceutically acceptable salt thereof, is described, wherein the substituents are as defined herein. Pharmaceutical compositions comprising the same and method of using the same are also described.

  描述一种化合物 Formula (I) 或其药用可接受的盐，其中取代基如本文所定义。还描述了包含该化合物的药物组合物以及使用该化合物的方法。
• [EN] N-(PHENYL)-2-(PHENYL)PYRIMIDINE-4-CARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS HPK1 INHIBITORS FOR TREATING CANCER<br/>[FR] DÉRIVÉS DE N-(PHÉNYL)-2-(PHÉNYL)PYRIMIDINE-4-CARBOXAMIDE ET COMPOSÉS APPARENTÉS UTILISÉS EN TANT QU'INHIBITEURS DE HPK1 POUR LE TRAITEMENT DU CANCER
  申请人：INCYTE CORP

  公开号：WO2019164846A1

  公开（公告）日：2019-08-29

  The present invention relates to N-(phenyl)-2-(phenyl)pyrimidine-4- carboxamide derivatives and related compounds of formula I as HPK1 (Hematopoietic progenitor kinase 1) inhibitors for treating cancer, such as e.g. breast cancer, colorectal cancer, lung cancer, ovarian cancer, and pancreatic cancer. Preferred compounds are e.g. N-(5-Fluoro-2-(2-(pyridin-2-yl)pyrrolidin-l-yl)phenyl)-2-(2- fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide and N-(5-Fluoro-2- (hexahydropyrrolo[3,4-b]pyrrol-l(2H)-yl)phenyl)-2-(2-fluoro-6- methoxyphenyl)pyrimidine-4-carboxamide.

  本发明涉及N-(苯基)-2-(苯基)嘧啶-4-羧酰胺衍生物和相关化合物，其化学式为I，作为治疗癌症的HPK1（造血祖细胞激酶1）抑制剂，例如乳腺癌、结肠癌、肺癌、卵巢癌和胰腺癌。首选化合物例如N-(5-氟-2-(2-(吡啶-2-基)吡咯烷-1-基)苯基)-2-(2-氟-6-甲氧基苯基)嘧啶-4-羧酰胺和N-(5-氟-2-(六氢吡咯并[3,4-b]吡咯-1(2H)-基)苯基)-2-(2-氟-6-甲氧基苯基)嘧啶-4-羧酰胺。