4-氰甲基苯硼酸频哪醇酯 | 138500-86-4

• 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: 4-氰甲基苯硼酸频哪醇酯
• 中文别名: 4-氰甲基苯硼酸频哪酯；4-氰甲基苯硼酸频那醇酯
• 英文名称: 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
• 英文别名: 4-(cyanomethyl)benzeneboronic acid pinacol ester；(4-cyanomethylphenyl)boronic acid pinacol ester；2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• CAS: 138500-86-4
• 化学式: C₁₄H₁₈BNO₂
• mdl: MFCD02179459
• 分子量: 243.113
• InChiKey: URWMFRYGXSHPRV-UHFFFAOYSA-N

物化性质

• 熔点：
  68-72°C
• 沸点：
  369.3±25.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，没有已知危险反应。请避免接触氧化物和酸。

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险类别码：
  R20/22,R36/37/38
• 危险品运输编号：
  3439
• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  6.1
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  请将贮藏器密封，并存放在阴凉、干燥处。同时，确保工作间有良好的通风或排气设施。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Cyanomethylphenylboronic acid, pinacol ester
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
Harmful if swallowed
H302:

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Cyanomethylphenylboronic acid, pinacol ester
CAS number: 138500-86-4

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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
No data
Boiling point:
Melting point: No data
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：

  4-氰甲基苯硼酸频哪醇酯 在 sodium periodate 、 ammonium acetate 作用下， 以 水 、 丙酮 为溶剂， 反应 2.0h， 以100%的产率得到4-氰甲基苯硼酸
  参考文献：
  名称：

  Sulfonamide derivatives

  摘要：

  本发明提供了一些磺胺衍生物，可用于增强患者的谷氨酸受体功能，因此可用于治疗多种疾病，如精神疾病和神经系统疾病。

  公开号：

  US20030225266A1
• 作为产物：
  描述：

  对羟基苯乙腈 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 生成 4-氰甲基苯硼酸频哪醇酯
  参考文献：
  名称：

  Palladium-Catalyzed Borylation of Aryl Halides or Triflates with Dialkoxyborane:  A Novel and Facile Synthetic Route to Arylboronates

  摘要：

  A direct borylation of aryl halides or triflates with dialkoxyborane was investigated. The coupling reaction of pinacolborane with aryl halides or triflates in the presence of a catalytic amount of PdCl2(dppf) together with a base provided arylboronates in high yields. The product distributions were strongly dependent on the base employed, and the tertiary amine, especially Et3N, was effective for the selective formation of the boron-carbon bond. The reaction conditions were so mild that arylboronates having a variety of functional groups such as carbonyl, cyano, and nitro groups were readily prepared.

  DOI：

  10.1021/jo991337q

文献信息

• ALPHA-5 BETA-1 INHIBITORS
  申请人：The Regents of the University of California

  公开号：US20210171455A1

  公开（公告）日：2021-06-10

  The disclosure provides, inter alia, alpha-5 beta-1 inhibitors, pharmaceutical compositions comprising alpha-5 beta-1 inhibitors, methods for treating diseases using alpha-5 beta-1 inhibitors, and processes for making alpha-5 beta-1 inhibitors.

  该披露提供了包括alpha-5 beta-1抑制剂、含有alpha-5 beta-1抑制剂的药物组合物、使用alpha-5 beta-1抑制剂治疗疾病的方法，以及制备alpha-5 beta-1抑制剂的过程等内容。
• [EN] TRYCYCLIC COMPOUNDS AND PBK INHIBITORS CONTAINING THE SAME<br/>[FR] COMPOSÉS TRICYCLIQUES ET INHIBITEURS DE PBK LES CONTENANT
  申请人：ONCOTHERAPY SCIENCE INC

  公开号：WO2011123419A1

  公开（公告）日：2011-10-06

  Trycyclic compounds are provided. These compounds are PBK inhibitors, and are useful for the treatment of PBK related diseases, including cancer.

  提供的是三环化合物。这些化合物是PBK抑制剂，可用于治疗与PBK相关的疾病，包括癌症。
• [EN] PYRIMIDINE COMPOUNDS AS TUBERCULOSIS INHIBITORS<br/>[FR] COMPOSÉS PYRIMIDINE EN TANT QU'INHIBITEURS DE LA TUBERCULOSE
  申请人：VERTEX PHARMA

  公开号：WO2011019405A1

  公开（公告）日：2011-02-17

  The present invention relates to compounds II useful as inhibitors of treating tuberculosis. The invention also provides processes for preparing compounds of the invention.

  本发明涉及化合物II，用作治疗结核病的抑制剂。该发明还提供了制备本发明化合物的方法。
• Triazolopyridine cannabinoid receptor 1 antagonists
  申请人：Sun Chongqing

  公开号：US20070004772A1

  公开（公告）日：2007-01-04

  The present application describes compounds according to Formula I, pharmaceutical compositions comprising at least one compound according to Formula I and optionally one or more additional therapeutic agents, and methods of treatment using the compounds according to Formula I both alone and in combination with one or more additional therapeutic agents. The compounds have the following general formula: including all prodrugs, solvates, pharmaceutically acceptable salts and stereoisomers, wherein R 1 , R 2 , R 3 , R 4 and R 5 are described herein.

  本申请描述了符合I式的化合物，包括至少一种符合I式的化合物和可选地一种或多种额外的治疗剂的药物组合物，以及使用符合I式的化合物进行治疗的方法，无论是单独使用还是与一种或多种额外的治疗剂结合使用。这些化合物具有以下一般式： 包括所有的前药、溶剂化合物、药用盐和立体异构体，其中R1、R2、R3、R4和R5如本文所述。
• [EN] PHD INHIBITOR COMPOUNDS, COMPOSITIONS, AND THEIR USE<br/>[FR] COMPOSÉS INHIBITEURS DE PHD, COMPOSITIONS ET LEUR UTILISATION
  申请人：AKEBIA THERAPEUTICS INC

  公开号：WO2021188944A1

  公开（公告）日：2021-09-23

  The present invention provides, in part, novel small molecule inhibitors of PHD, having a structure according to Formula (A), and sub-formulas thereof: or a pharmaceutically acceptable salt thereof. The compounds provided herein can be useful for treatment of diseases including heart (e.g. ischemic heart disease, congestive heart failure, and valvular heart disease), lung (e.g., acute lung injury, pulmonary hypertension, pulmonary fibrosis, and chronic obstructive pulmonary disease), liver (e.g. acute liver failure and liver fibrosis and cirrhosis), and kidney (e.g. acute kidney injury and chronic kidney disease) disease.

  本发明部分提供了PHD的新型小分子抑制剂，其结构符合式（A）及其子式：或其药用可接受的盐。本文提供的化合物可用于治疗包括心脏（如缺血性心脏病、充血性心力衰竭和瓣膜心脏病）、肺（如急性肺损伤、肺动脉高压、肺纤维化和慢性阻塞性肺疾病）、肝（如急性肝衰竭和肝纤维化和肝硬化）和肾（如急性肾损伤和慢性肾病）疾病。