5-(乙氧基羰基)呋喃-2-硼酸 | 1150114-44-5

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 中文名称: 5-(乙氧基羰基)呋喃-2-硼酸
• 英文名称: (5-(ethoxycarbonyl)furan-2-yl)boronic acid
• 英文别名: (5-ethoxycarbonylfuran-2-yl)boronic acid
• CAS: 1150114-44-5
• 化学式: C₇H₉BO₅
• mdl: MFCD10696632
• 分子量: 183.956
• InChiKey: USBGGMMAQCIWDL-UHFFFAOYSA-N

物化性质

• 沸点：
  364.0±52.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  79.9
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(Ethoxycarbonyl)furan-2-boronic acid
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: 5-(Ethoxycarbonyl)furan-2-boronic acid
CAS number: 1150114-44-5

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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.
Store in closed vessels, under −20◦C.
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: C7H9BO5
Molecular weight: 184.0

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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.

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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：

  5-(乙氧基羰基)呋喃-2-硼酸 在 potassium phosphate 、 XPhos Pd G2 、 水 、 氢溴酸 、 溶剂黄146 、 lithium hydroxide 、 sodium nitrite 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 7.5h， 生成 5-(4-bromo-2,6-bis(trifluoromethyl)phenyl)furan-2-carboxylic acid
  参考文献：
  名称：

  [EN] 3-(PYRIDIN-3-YL)-ACRYLAMIDE AND N-(PYRIDIN-3-YL)-ACRYLAMIDE DERIVATIVES AND THEIR USE AS PAK OR NAMPT MODULATORS
  [FR] DÉRIVÉS 3-(PYRIDIN-3-YL)-ACRYLAMIDE ET N-(PYRIDIN-3-YL)-ACRYLAMIDE ET LEUR UTILISATION COMME MODULATEURS DE PAK OU NAMPT

  摘要：

  该发明通常涉及环状化合物，更具体地涉及由结构式I表示的化合物：或其药学上可接受的盐以及包含多环化合物的药物组合物。该发明还涉及一种治疗癌症（例如淋巴瘤，如边缘区淋巴瘤）、神经退行性疾病、炎症性疾病或免疫系统疾病（例如T细胞介导的自身免疫疾病）的方法，该方法包括向需要的受试者施用该发明的化合物或其药学上可接受的盐的治疗有效量，或者包括该发明的化合物或其药学上可接受的盐的组合物。

  公开号：

  WO2017031213A1

文献信息

• [EN] INTERLEUKIN 4 (IL4)-INDUCED GENE 1 INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DU GÈNE 1 INDUIT PAR L'INTERLEUKINE 4 (IL4) ET LEURS MÉTHODES D'UTILISATION
  申请人：CALITHERA BIOSCIENCES INC

  公开号：WO2022086892A1

  公开（公告）日：2022-04-28

  The invention relates to novel heterocyclic compounds and pharmaceutical preparations thereof. The invention further relates to methods of treating or preventing cancer using the novel heterocyclic compounds of the invention.

  本发明涉及新型杂环化合物及其药物制剂。本发明还涉及使用所述新型杂环化合物治疗或预防癌症的方法。
• Discovery of 3,4,6-Trisubstituted Piperidine Derivatives as Orally Active, Low hERG Blocking Akt Inhibitors via Conformational Restriction and Structure-Based Design
  作者：Xiaowu Dong、Wenhu Zhan、Mengting Zhao、Jinxin Che、Xiaoyang Dai、Yizhe Wu、Lei Xu、Yubo Zhou、Yanmei Zhao、Tian Tian、Gang Cheng、Zegao Jin、Jia Li、Yanfei Shao、Qiaojun He、Bo Yang、Qinjie Weng、Yongzhou Hu

  DOI：10.1021/acs.jmedchem.9b00891

  日期：2019.8.8

  A series of 3,4-disubstituted piperidine derivatives were obtained based on a conformational restriction strategy and a lead compound, Al2, that exhibited potent in vitro and in vivo antitumor efficacies; however, obvious safety issues limited its further development. Thus, systematic exploration of the structure activity relationship of compound Al2, involving the phenyl group, hinge-linkage, and piperidine moiety, led to the discovery of the superior 3,4,6-trisubstituted piperidine derivative E22. E22 showed increased potency in Aktl and cancer cell inhibition, remarkably reduced human ether-a-go-go-related gene blockage, and significantly improved safety profiles. Compound E22 also exhibited good kinase selectivity, had a good pharmacokinetic profile, and displayed very potent in vivo antitumor efficacy, with over 90% tumor growth inhibition in the SKOV3 xenograft model. Further mechanistic studies were conducted to demonstrate that compound E22 could significantly inhibit the phosphorylation of proteins downstream of Akt kinase in cells and tumor tissue from the xenograft model.
• Potent and selective small molecule inhibitors of specific isoforms of Cdc2-like kinases (Clk) and dual specificity tyrosine-phosphorylation-regulated kinases (Dyrk)
  作者：Andrew S. Rosenthal、Cordelle Tanega、Min Shen、Bryan T. Mott、James M. Bougie、Dac-Trung Nguyen、Tom Misteli、Douglas S. Auld、David J. Maloney、Craig J. Thomas

  DOI：10.1016/j.bmcl.2011.02.114

  日期：2011.5

  Continued examination of substituted 6-arylquinazolin-4-amines as Clk4 inhibitors resulted in selective inhibitors of Clk1, Clk4, Dyrk1A and Dyrk1B. Several of the most potent inhibitors were validated as being highly selective within a comprehensive kinome scan. Published by Elsevier Ltd.
• [EN] 3-(PYRIDIN-3-YL)-ACRYLAMIDE AND N-(PYRIDIN-3-YL)-ACRYLAMIDE DERIVATIVES AND THEIR USE AS PAK OR NAMPT MODULATORS<br/>[FR] DÉRIVÉS 3-(PYRIDIN-3-YL)-ACRYLAMIDE ET N-(PYRIDIN-3-YL)-ACRYLAMIDE ET LEUR UTILISATION COMME MODULATEURS DE PAK OU NAMPT
  申请人：KARYOPHARM THERAPEUTICS INC

  公开号：WO2017031213A1

  公开（公告）日：2017-02-23

  The invention generally relates to cyclic compounds and, more particularly, to a compound represented by Structural Formula I: or a pharmaceutically acceptable salt thereof and pharmaceutical compositions comprising the multicyclic compounds. The invention also relates to a method for treating a disease or disorder selected from cancer (e.g., lymphoma, such as mantle cell lymphoma), a neurodegenerative disease, an inflammatory diseases or an immune system disease (e.g., a T- Cell mediated autoimmune diseases) in a subject in need thereof. The method comprises administering to a subject in need thereof a therapeutically effective amount of a compound of the invention, or a pharmaceutically acceptable salt thereof, or a composition comprising a compound of the invention, or a pharmaceutically acceptable salt thereof.

  该发明通常涉及环状化合物，更具体地涉及由结构式I表示的化合物：或其药学上可接受的盐以及包含多环化合物的药物组合物。该发明还涉及一种治疗癌症（例如淋巴瘤，如边缘区淋巴瘤）、神经退行性疾病、炎症性疾病或免疫系统疾病（例如T细胞介导的自身免疫疾病）的方法，该方法包括向需要的受试者施用该发明的化合物或其药学上可接受的盐的治疗有效量，或者包括该发明的化合物或其药学上可接受的盐的组合物。