苯并[d]恶唑-5-硼酸频哪醇酯 | 936902-12-4

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 中文名称: 苯并[d]恶唑-5-硼酸频哪醇酯
• 中文别名: 5-(4,4,5,5-四甲基-1,3,2-二氧硼杂环戊烷-2-基)苯并[d]恶唑；苯并恶唑-5-硼酸频哪醇酯; 5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯并[d]恶唑
• 英文名称: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole
• 英文别名: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole；5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoxazole；benzooxazole-5-boronic acid pinacol ester
• CAS: 936902-12-4
• 化学式: C₁₃H₁₆BNO₃
• 分子量: 245.086
• InChiKey: CHLWHHUKKHNQTH-UHFFFAOYSA-N

物化性质

• 熔点：
  88-93°C
• 沸点：
  350.1±15.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.13
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  44.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险标志：
  GHS07
• 危险性描述：
  H302 + H312 + H332
• 危险性防范说明：
  P280

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Benzooxazole-5-boronic acid pinacol ester
Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]oxazole

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
Wear protective gloves/protective clothing/eye protection/face protection
P280:

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Section 3. Composition/information on ingredients.
Ingredient name: Benzooxazole-5-boronic acid pinacol ester
CAS number: 936902-12-4

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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: 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：

  苯并[d]恶唑-5-硼酸频哪醇酯 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.25h， 生成 N-(2-hydroxy-5-(5-(2-methoxyethylamino)-3-methyl-4-oxo-3,4-dihydropyrido[4,3-d]pyrimidin-7-yl)phenyl)formamide
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS AS SYK KINASE INHIBITORS
  [FR] COMPOSÉS ET COMPOSITIONS POUVANT SERVIR D'INHIBITEURS DE LA KINASE SYK

  摘要：

  公开号：

  WO2011014795A3
• 作为产物：
  描述：

  4-溴-2-硝基苯酚 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 、 铁粉 、 氯化铵 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 26.0h， 生成 苯并[d]恶唑-5-硼酸频哪醇酯
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS AS ADENOSINE ANTAGONISTS

  摘要：

  提供了氨基吡嗪化合物作为腺苷受体的调节剂。这些化合物可能作为治疗经由G蛋白偶联受体信号通路介导的疾病的治疗剂，并且可能在肿瘤学中发挥特定作用。

  公开号：

  US20190023666A1

文献信息

• [EN] INHIBITORS OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE (LMPTP) AND USES THEREOF<br/>[FR] INHIBITEURS DE LA PROTÉINE TYROSINE PHOSPHATASE DE FAIBLE POIDS MOLÉCULAIRE (LMPTP) ET UTILISATIONS ASSOCIÉES
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2019136093A1

  公开（公告）日：2019-07-11

  Protein tyrosine phosphatases (PTPs) are key regulators of metabolism and insulin signaling. As a negative regulator of insulin signaling, the low molecular weight protein tyrosine phosphatase (LMPTP) is a target for insulin resistance and related conditions. Described herein are compounds capable of modulating the level of activity of LMPTP, compositions, and methods of using these compounds and compositions.

  蛋白酪氨酸磷酸酶（PTPs）是代谢和胰岛素信号传导的关键调节因子。作为胰岛素信号传导的负调节因子，低分子量蛋白酪氨酸磷酸酶（LMPTP）是胰岛素抵抗和相关疾病的靶点。本文描述了能够调节LMPTP活性水平的化合物、组合物以及使用这些化合物和组合物的方法。
• Inhibitors of 17Beta-Hydroxysteroid Dehydrogenases Type 1 and Type 2
  申请人：ELEXOPHARM GMBH

  公开号：US20160318895A1

  公开（公告）日：2016-11-03

  Provided herein are non-steroidal 17beta-hydroxysteroid dehydrogenase type 1 and type 2 (17β-HSD1 and 17β-HSD2) inhibitors, their production and use, especially for the treatment and for prophylaxis of hormone-related diseases.

  提供的是非甾体的17β-羟基类固醇脱氢酶1型和2型（17β-HSD1和17β-HSD2）抑制剂，它们的生产和应用，尤其是用于治疗和预防激素相关疾病。
• Derisking the Cu-Mediated ¹⁸F-Fluorination of Heterocyclic Positron Emission Tomography Radioligands
  作者：Nicholas J. Taylor、Enrico Emer、Sean Preshlock、Michael Schedler、Matthew Tredwell、Stefan Verhoog、Joel Mercier、Christophe Genicot、Véronique Gouverneur

  DOI：10.1021/jacs.7b03131

  日期：2017.6.21

  Molecules labeled with fluorine-18 (18F) are used in positron emission tomography to visualize, characterize and measure biological processes in the body. Despite recent advances in the incorporation of 18F onto arenes, the development of general and efficient approaches to label radioligands necessary for drug discovery programs remains a significant task. This full account describes a derisking approach

  用氟 18 (18F) 标记的分子用于正电子发射断层扫描，以可视化、表征和测量体内的生物过程。尽管最近在将 18F 掺入芳烃方面取得了进展，但开发通用且有效的方法来标记药物发现计划所需的放射性配体仍然是一项重大任务。这个完整的描述描述了杂环正电子发射断层扫描 (PET) 放射性配体的放射合成方法，使用铜介导的 18F 氟化芳基硼试剂与 18F 氟化物作为模型反应。该方法基于一项研究，该研究检查了药物开发中常用的杂环的存在如何影响代表性芳基硼试剂的 18F-氟化效率，以及超过 50 种（杂）芳基硼酸酯的标记。这组数据允许将这种去风险策略应用于七种结构复杂的药物相关含杂环分子的成功放射合成。
• Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers
  作者：Qi-Zheng Sun、Gui-Feng Lin、Lin-Li Li、Xi-Ting Jin、Lu-Yi Huang、Guo Zhang、Wei Yang、Kai Chen、Rong Xiang、Chong Chen、Yu-Quan Wei、Guang-Wen Lu、Sheng-Yong Yang

  DOI：10.1021/acs.jmedchem.7b00665

  日期：2017.7.27

  represent new promising agents for the treatment of a wide range of medical illnesses. However, safe autophagy inducers for clinical applications are lacking. Inhibition of cdc2-like kinase 1 (CLK1) was recently found to efficiently induce autophagy. Unfortunately, most of the known CLK1 inhibitors have unsatisfactory selectivity. Herein, we report the discovery of a series of new CLK1 inhibitors containing

  自噬诱导剂代表了用于治疗多种医学疾病的新的有前途的药物。但是，缺乏用于临床应用的安全自噬诱导剂。最近发现抑制cdc2样激酶1（CLK1）可以有效诱导自噬。不幸的是，大多数已知的CLK1抑制剂的选择性都不令人满意。在这里，我们报告发现了一系列新的包含1 H- [1,2,3]三唑[4,5- c ]喹啉骨架的CLK1抑制剂。其中，化合物25是最有效和最具选择性的，相对于CLK1的IC 50值为2 nM。与化合物络合CLK1的晶体结构25解决了，并且效力和化合物的激酶选择性25被解释。化合物25在体外测定中能够诱导自噬，并且在对乙酰氨基酚（APAP）诱导的肝损伤小鼠模型中显示出显着的保肝作用。总体而言，由于其效价和选择性，化合物25可用作未来的作用机理或自噬相关疾病治疗研究的化学探针或试剂。
• ORGANOMETALLIC COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE INCLUDING THE SAME
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20190036039A1

  公开（公告）日：2019-01-31

  An organometallic compound represented by one of Formulae 1 to 4: wherein, in Formulae 1 to 4, groups and variables are the same as described in the specification.

  一个由公式1至4中的一个表示的有机金属化合物：其中，在公式1至4中，基团和变量与规范中描述的相同。