2-甲氧基喹啉-3-硼酸 | 886853-93-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 喹啉类化合物
• 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-甲氧基喹啉-3-硼酸
• 中文别名: 2-甲氧基喹啉硼酸；(2-甲氧基-3-喹啉基)硼酸
• 英文名称: (2-methoxyquinolin-3-yl)boronic acid
• 英文别名: 2-methoxyquinoline-3-boronic acid
• CAS: 886853-93-6
• 化学式: C₁₀H₁₀BNO₃
• mdl: MFCD09800894
• 分子量: 203.005
• InChiKey: WLOYLJRUEIVOJC-UHFFFAOYSA-N

物化性质

• 熔点：
  254 °C
• 沸点：
  414.2±55.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.18
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  62.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methoxyquinoline-3-boronic acid
Synonyms: 2-Methoxyquinolin-3-ylboronic acid

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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: 2-Methoxyquinoline-3-boronic acid
CAS number: 886853-93-6

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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
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, refrigerated.
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: C10H10BNO3
Molecular weight: 203.0

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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, 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：

  2-甲氧基喹啉-3-硼酸 在 palladium diacetate 、 四丙基高钌酸铵 2-双环己基膦-2',6'-二甲氧基联苯 、 potassium phosphate 、 lithium aluminium tetrahydride 、 4 A molecular sieve 、 三乙酰氧基硼氢化钠 、 N-甲基吗啉氧化物 作用下， 以 乙醚 、 二氯甲烷 、 甲苯 为溶剂， 反应 54.5h， 生成 2-methoxy-3-(5-{[4-(methylsulfonyl)-1-piperazinyl]-methyl}-1H-indol-2-yl)-quinoline
  参考文献：
  名称：

  以Pd催化串联CN /铃木偶联为关键步骤的KDR激酶抑制剂的高效合成

  摘要：

  包含吲哚-2-基喹啉-2-酮结构的四个有效的KDR激酶抑制剂家族正在利用Pd催化的串联CN和C偶联序列。

  DOI：

  10.1021/jo062228w
• 作为产物：
  描述：

  3-溴-2-氯喹啉 在 盐酸 、 正丁基锂 、 sodium 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 18.0h， 生成 2-甲氧基喹啉-3-硼酸
  参考文献：
  名称：

  苯达喹啉类似物的新合成方法†

  摘要：

  耐多药结核病（MDR-TB）在全球范围内受到越来越多的关注，并有可能破坏控制结核病（TB）在世界范围内扩散的不断努力。贝达喹啉最近作为一种新药出现，专门用于治疗耐多药结核病。尽管由于其独特的作用方式而非常有效，但苯达喹啉仍具有明显的毒性，因此，安全性问题限制了其临床应用。为了获得对MDR-TB的治疗显示出改善的安全性的药物，已经发现了促进苯达喹啉及其类似物的制备的新的合成途径。

  DOI：

  10.1039/c6ob01893a

文献信息

• [EN] COMPOUNDS FOR USE IN THE TREATMENT OF KINETOPLASTID INFECTION<br/>[FR] COMPOSÉS UTILISÉS POUR TRAITER UNE INFECTION CINÉTOPLASTIDE
  申请人：IRBM SCIENCE PARK S P A

  公开号：WO2018115275A1

  公开（公告）日：2018-06-28

  The present invention relates to a class of novel heterocyclic compounds, to pharmaceutical compositions comprising the compounds and their use in the treatment of kinetoplastid infections.

  本发明涉及一类新颖的杂环化合物，以及包含这些化合物的药物组合物及其在治疗运动毛虫感染中的用途。
• 유기 전계발광소자용 재료, 이것을 이용한 유기 전계발광소자 및 전자 기기
  申请人：IDEMITSU KOSAN CO., LTD. 이데미쓰 고산 가부시키가이샤(519980963384)

  公开号：KR20160018458A

  公开（公告）日：2016-02-17

  식 (1) 내지 (3) 중 어느 하나로 표시되는 화합물을 함유하는 유기 전계발광소자용 재료.

  含有标记为(1)至(3)中任何一个的化合物的有机发光器件材料。
• Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation
  作者：Wensheng Yu、Jian Liu、Younong Yu、Vivian Zhang、Dane Clausen、Joseph Kelly、Scott Wolkenberg、Douglas Beshore、Joseph L. Duffy、Christine C. Chung、Robert W. Myers、Daniel J. Klein、James Fells、Kate Holloway、Jin Wu、Guoxin Wu、Bonnie J. Howell、Richard J.O. Barnard、Joseph Kozlowski

  DOI：10.1016/j.bmcl.2020.127197

  日期：2020.7

  A novel series of ethyl ketone based HDACs 1, 2, and 3 selective inhibitors have been identified with good enzymatic and cellular activity and high selectivity over HDACs 6 and 8. These inhibitors contain a spirobicyclic group in the amide region. Compound 13 stands out as a lead due to its good potency, high selectivity, and reasonable rat and dog PK. Compounds 33 and 34 show good potency and rat

  已经鉴定出一系列新的基于乙基酮的HDAC 1、2和3选择性抑制剂，具有良好的酶促和细胞活性，并且具有比HDAC 6和8更高的选择性。这些抑制剂在酰胺区包含一个螺双环基团。化合物13由于其良好的效能，高选择性和合理的大鼠和犬PK而脱颖而出。化合物33和34也显示出良好的效力和大鼠PK曲线。
• Synthesis of 2-Substituted Indoles and Indolines via Suzuki−Miyaura Coupling/5-<i>endo</i>-<i>trig</i> Cyclization Strategies
  作者：Haruhiko Fuwa、Makoto Sasaki

  DOI：10.1021/jo801985a

  日期：2009.1.2

  preparation of various N-(o-halophenyl)enecarbamates that served as useful precursors for subsequent 5-endo-trig Heck or 5-endo-trig aryl radical cyclizations to furnish 2-substituted indoles or indolines, respectively. Furthermore, a one-pot Suzuki−Miyaura coupling−cyclization cascade starting from enol phosphates has been developed, which was successfully applied to the efficient synthesis of an in

  基于Suzuki-Miyaura偶联-环化序列，已经开发了使用无环，酰亚胺衍生的烯醇磷酸酯合成2-取代的吲哚和二氢吲哚的新策略，这些磷酸酯很容易由邻卤代苯胺制备。高度化学选择性的交叉偶联酰亚胺衍生的烯醇磷酸盐与允许的各种有效制备铃木-宫浦条件下亲核试剂硼ñ - （ö -halophenyl）enecarbamates其充当用于随后的5-有用前体内切-三角函数的Heck或5 -内-三角芳基环化分别提供2-取代的吲哚或二氢吲哚。此外，已经开发了从烯醇磷酸酯开始的一锅Suzuki-Miyaura偶联-环化级联反应，该反应已成功地用于有效合成吲哚-2-基-1 H-喹啉-2-酮KDR抑制剂。
• TETRAZOLINONE COMPOUND AND USE THEREOF
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160174558A1

  公开（公告）日：2016-06-23

  A tetrazolinone compound represented by formula (1): wherein Q represents a divalent 5-membred aromatic heterocyclic group optionally having one or more atoms or groups selected from Group P 2 ; A represents a 5- to 10-membered monocyclic or fused ring heterocyclic group optionally having one or more atoms or groups selected from Group P 1 ; R 1 and R 2 each represents a hydrogen atom, etc.; R 3 represents a C1-C6 alkyl group optionally having one or more halogen atoms, etc.; R 4 , R 5 , and R 6 each represents a hydrogen atom, etc.; and X represents an oxygen atom or a sulfur atom, has excellent control activity against pests.

  化学式（1）所代表的四唑酮化合物：其中Q代表一个双价的5-环芳香杂环基团，可选地具有来自P2组的一个或多个原子或基团；A代表一个5-至10-环的单环或融合环杂环基团，可选地具有来自P1组的一个或多个原子或基团；R1和R2各代表一个氢原子，等等；R3代表一个C1-C6烷基基团，可选地具有一个或多个卤素原子，等等；R4、R5和R6各代表一个氢原子，等等；X代表一个氧原子或硫原子，对害虫具有出色的控制活性。