2-氟喹啉-3-硼酸 | 745784-10-5

• 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 - 喹啉及其衍生物
• 中文名称: 2-氟喹啉-3-硼酸
• 英文名称: (2-fluoroquinolin-3-yl)boronic acid
• 英文别名: 2-fluoroquinolin-3-ylboronic acid；2-Fluoroquinoline-3-boronic acid
• CAS: 745784-10-5
• 化学式: C₉H₇BFNO₂
• mdl: MFCD05664131
• 分子量: 190.969
• InChiKey: SAUJOURLTDSVOK-UHFFFAOYSA-N

物化性质

• 熔点：
  89-94°C
• 沸点：
  404.3±55.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  按规定使用和贮存的物质不会分解，并且能够避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.33
• 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：
  4

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Fluoroquinoline-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
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Fluoroquinoline-3-boronic acid
Ingredient name:
CAS number: 745784-10-5

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H7BFNO2
Molecular weight: 191.0

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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, hydrogen fluoride.

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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-氟喹啉-3-硼酸 在 四(三苯基膦)钯 、 四丁基溴化铵 、 potassium carbonate 、 sodium sulfate 作用下， 以 乙醚 、 水 、 甲苯 为溶剂， 反应 30.0h， 生成 methyl 2-acetylamino-5-(2-fluoroquinolin-3-yl)benzoate
  参考文献：
  名称：

  Alkaloids of the flora of Siberia and Altai: XX. Synthesis of 5-aryl(hetaryl)-substituted anthranilic acid esters

  摘要：

  DOI：

  10.1134/s1070428014070070

文献信息

• [EN] NOVEL COMPOUNDS AND COMPOSITIONS FOR INHIBITION OF FASN<br/>[FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS POUR L'INHIBITION DE FASN
  申请人：FORMA THERAPEUTICS INC

  公开号：WO2014164749A1

  公开（公告）日：2014-10-09

  The present invention relates to compounds and composition for inhibition of FASN, their synthesis, applications, and antidotes. An illustrative compound of the invention is shown below:

  本发明涉及用于抑制FASN的化合物和组合物，其合成、应用和解毒剂。本发明的一个示例化合物如下所示：
• Discovery of a Potent Class I Selective Ketone Histone Deacetylase Inhibitor with Antitumor Activity in Vivo and Optimized Pharmacokinetic Properties
  作者：Olaf Kinzel、Laura Llauger-Bufi、Giovanna Pescatore、Michael Rowley、Carsten Schultz-Fademrecht、Edith Monteagudo、Massimiliano Fonsi、Odalys Gonzalez Paz、Fabrizio Fiore、Christian Steinkühler、Philip Jones

  DOI：10.1021/jm9004303

  日期：2009.6.11

  The optimization of a potent, class I selective ketone HDAC inhibitor is shown. It possesses optimized pharmacokinetic properties in preclinical species, has a clean off-target profile, and is negative in a microbial mutagenicity (Ames) test. In a mouse xenograft model it shows efficacy comparable to that of vorinostat at a 10-fold reduced dose.

  显示了有效的I类选择性酮类HDAC抑制剂的优化。它在临床前物种中具有优化的药代动力学特性，具有干净的脱靶特征，并且在微生物诱变性（Ames）测试中呈阴性。在小鼠异种移植模型中，其剂量降低了10倍，显示出与伏立诺他相当的功效。
• Heterocycle Derivatives As Histone Deacetylase (Hdac) Inhibitors
  申请人：Attenni Barbara

  公开号：US20090048228A1

  公开（公告）日：2009-02-19

  The present invention relates to compounds of formula I: or pharmaceutically acceptable salts or tautomers thereof, which are inhibitors of histone deacetylase (HDAC). The compounds of the present invention are useful for treating cellular proliferative diseases, including cancer. Further, the compounds of the present invention are useful for treating neurodegenerative diseases, schizophrenia and stroke among other diseases.

  本发明涉及式I的化合物：或其药学上可接受的盐或互变异构体，它们是组蛋白去乙酰化酶（HDAC）的抑制剂。本发明的化合物可用于治疗细胞增殖性疾病，包括癌症。此外，本发明的化合物还可用于治疗神经退行性疾病、精神分裂症和中风等其他疾病。
• Heterocycle derivatives as histone deacetylase (HDAC) inhibitors
  申请人：Instituto Di Ricerche Di Biologia Molecolare P. Angeletti SpA

  公开号：US07863294B2

  公开（公告）日：2011-01-04

  The present invention relates to compounds of formula I: or pharmaceutically acceptable salts or tautomers thereof, which are inhibitors of histone deacetylase (HDAC). The compounds of the present invention are useful for treating cellular proliferative diseases, including cancer. Further, the compounds of the present invention are useful for treating neurodegenerative diseases, schizophrenia and stroke among other diseases.

  本发明涉及式I的化合物：或其药学上可接受的盐或互变异构体，它们是组蛋白去乙酰化酶（HDAC）的抑制剂。本发明的化合物对于治疗细胞增殖性疾病，包括癌症具有用途。此外，本发明的化合物对于治疗神经退行性疾病、精神分裂症和中风等疾病也具有用途。
• FATTY ACID SYNTHASE INHIBITORS
  申请人：Adams Nicholas D.

  公开号：US20130172384A1

  公开（公告）日：2013-07-04

  This invention relates to the use of triazolone and triazolethione derivatives for the modulation, notably the inhibition of the activity or function of fatty acid synthase (FAS). Suitably, the present invention relates to the use of triazolones and triazolethiones in the treatment of cancer.

  本发明涉及三唑酮和三唑硫醇衍生物的使用，用于调节，尤其是抑制脂肪酸合成酶（FAS）的活性或功能。适当地，本发明涉及三唑酮和三唑硫醇在治疗癌症方面的应用。