2-氯喹啉-3-硼酸 | 128676-84-6

• 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 - 喹啉及其衍生物
• 中文名称: 2-氯喹啉-3-硼酸
• 中文别名: 2-氯喹林-3-硼酸；2-氯-3-喹啉硼酸
• 英文名称: (2-chloroquinolin-3-yl)boronic acid
• 英文别名: 2-Chloroquinoline-3-boronic acid
• CAS: 128676-84-6
• 化学式: C₉H₇BClNO₂
• mdl: MFCD01114675
• 分子量: 207.424
• InChiKey: JAQXYUOPSOXQCG-UHFFFAOYSA-N

物化性质

• 熔点：
  144-147℃
• 沸点：
  426.2±55.0 °C(Predicted)
• 密度：
  1.42±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，也未有已知的危险反应。避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.62
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933499090
• 安全说明：
  S26,S37
• 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
2-Chloroquinoline-3-boronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloroquinoline-3-boronic acid
CAS number: 128676-84-6

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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
This product should be handled only by, or under the close supervision of, those properly qualified
Handling:
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: C9H7BClNO2
Molecular weight: 207.4

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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, hydrogen chloride.

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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

制备方法与用途

用途：可含有一定量的酸酐。

反应信息

• 作为反应物：
  描述：

  2-氯喹啉-3-硼酸 在 四(三苯基膦)钯 、 亚硝酸特丁酯 、 水 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 水 、 甲苯 为溶剂， 反应 33.67h， 生成 marinoquinoline E
  参考文献：
  名称：

  Extending the Utility of the Bartoli Indolization: Synthesis of Marinoquinolines C and E

  摘要：

  A short synthesis of marinoquinolines C and E has been achieved. The synthetic route involves an ipso nitration of an electron-deficient boronic acid, the first example of a Bartoli indolization on a nitroquinoline and Suzuki coupling between 2-chloropyrroloquinoline and two separate MIDA boronates.

  DOI：

  10.1055/s-0032-1318137
• 作为产物：
  描述：

  2-氯喹啉 、 硼酸三丁酯 、 水 在 仲丁基锂 、 盐酸 作用下， 以 四氢呋喃 为溶剂， 反应 3.5h， 以51%的产率得到2-氯喹啉-3-硼酸
  参考文献：
  名称：

  一种制备2-氯喹啉-3-硼酸的方法

  摘要：

  本申请属于有机化学合成技术领域，特别是涉及一种制备2‑氯喹啉‑3‑硼酸的方法。现有的2‑氯喹啉‑3‑硼酸制备方法比较复杂，浪费人力物力。本申请提供了一种制备2‑氯喹啉‑3‑硼酸的方法，以2‑氯喹啉和硼试剂为原料，在碱作用下发生2‑氯喹啉的3位取代反应，然后在酸作用下水解得到2‑氯喹啉‑3‑硼酸。反应条件温和、后处理纯化简单、收率高、成本低。

  公开号：

  CN113004312A

文献信息

• Screening for covalent inhibitors using DNA-display of small molecule libraries functionalized with cysteine reactive moieties
  作者：C. Zambaldo、J.-P. Daguer、J. Saarbach、S. Barluenga、N. Winssinger

  DOI：10.1039/c6md00242k

  日期：——

  Despite the resurging interest in covalent inhibitors, libraries are typically designed with synthon filtered out for reactive functionalities that can engage a target through covalent interactions. Herein, we report the synthesis of two libraries containing Michael acceptors to identify cysteine reactive ligands. We developed a simple procedure to discriminate between covalent and high affinity non-covalent

  DNA编码的化学文库越来越多地用于鉴定药物发现或化学生物学的线索。尽管对共价抑制剂的兴趣重新兴起，但通常设计的文库中已过滤出合成素，以实现可通过共价相互作用与靶标结合的反应性功能。在本文中，我们报告了两个包含迈克尔受体以鉴定半胱氨酸反应性配体的文库的合成。我们开发了一种简单的程序，可使用微阵列格式的文库的DNA显示来区分共价和高亲和力非共价抑制剂。该方法已用已知的共价和高亲和力非共价激酶抑制剂进行了验证。文库的筛选显示了MEK2和ERBB2的新型共价抑制剂。
• [EN] INHIBITORS OF PI3 KINASE AND / OR MTOR<br/>[FR] INHIBITEURS DE LA PI3 KINASE ET/OU DU MTOR
  申请人：AMGEN INC

  公开号：WO2010126895A1

  公开（公告）日：2010-11-04

  The present invention relates to compounds of Formula I, or a pharmaceutically acceptable salt thereof; methods of treating diseases or conditions, such as cancer, using the compounds; and pharmaceutical compositions containing the compounds, wherein the variables are as defined herein.

  本发明涉及式I的化合物或其药用可接受盐；使用这些化合物治疗疾病或症状的方法，如癌症；以及含有这些化合物的药物组合物，其中变量如本文所定义。
• [EN] TOLL-LIKE RECEPTOR 8 AGONISTS<br/>[FR] AGONISTES DES RÉCEPTEURS TOLL-LIKE 8
  申请人：UNIV KANSAS

  公开号：WO2015095780A1

  公开（公告）日：2015-06-25

  Compounds described herein can be used for therapeutic purposes. The compounds can be TLR agonists, such as TLR8 agonists. The compounds can be included in pharmaceutical compositions and used for therapies were being a TLR8 agonist is useful. The pharmaceutical compositions can include any ingredients, such as carries, diluents, excipients, fillers or the like that are common in pharmaceutical compositions. The compounds can be those illustrated or described herein as well as derivative thereof, prodrug thereof, salt thereof, or stereoisomer thereof, or having any chirality at any chiral center, or tautomer, polymorph, solvate, or combinations thereof. As such, the compounds can be used as adjuvants in vaccines as well as for other therapeutic purposes described herein. The compounds can have any one of the formulae described herein or derivative thereof.

  本文描述的化合物可用于治疗目的。这些化合物可以是TLR激动剂，例如TLR8激动剂。这些化合物可以包含在药物组合物中，并用于治疗需要TLR8激动剂的情况。药物组合物可以包括任何成分，例如载体、稀释剂、赋形剂、填料或其他在药物组合物中常见的成分。这些化合物可以是本文所述的化合物，以及其衍生物、前药、盐、立体异构体，或在任何手性中心具有任何手性，或互变异构体、多晶形态、溶剂合剂，或其组合。因此，这些化合物可以用作疫苗的辅助剂，以及用于本文描述的其他治疗目的。这些化合物可以具有本文描述的任何一个化学式或其衍生物。
• 一种化合物及其应用、包含其的有机电致发光器件
  申请人：北京鼎材科技有限公司

  公开号：CN111978292B

  公开（公告）日：2023-07-21

  本发明公开了一种化合物及其应用、包含其的有机电致发光器件，所述化合物具有式(I)的结构，所述化合物用作有机电致发光器件中的电子传输材料；所述有机电致发光器件包括基板、第一电极、第二电极和插入在所述第一电极和第二电极之间的至少一层有机层，所述有机层中含有所述化合物中的任意一种或至少两种组合。本发明提供的化合物具有较高的电子注入能力和电子迁移能力，用于有机电致发光器件时，能够使器件具有较高的发光效率、较低的启动电压、较长的使用寿命，器件稳定性高。
• INHIBITORS OF PI3 KINASE AND/OR MTOR
  申请人：Andrews Kristin

  公开号：US20100273764A1

  公开（公告）日：2010-10-28

  The present invention relates to compounds of Formula I, or a pharmaceutically acceptable salt thereof; methods of treating diseases or conditions, such as cancer, using the compounds; and pharmaceutical compositions containing the compounds, wherein the variables are as defined herein.

  本发明涉及公式I的化合物或其药学上可接受的盐；使用该化合物治疗疾病或病症的方法，如癌症；以及含有该化合物的制药组合物，其中变量在此定义。