8-氟-5-硝基喹啉 | 94832-39-0

• 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: 8-氟-5-硝基喹啉
• 英文名称: 8-fluoro-5-nitroquinoline
• CAS: 94832-39-0
• 化学式: C₉H₅FN₂O₂
• mdl: MFCD09048716
• 分子量: 192.149
• InChiKey: WOSYAMNMWPZLGF-UHFFFAOYSA-N

物化性质

• 沸点：
  329.7±27.0 °C(Predicted)
• 密度：
  1.446±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  58.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 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: 8-Fluoro-5-nitroquinoline
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: 8-Fluoro-5-nitroquinoline
CAS number: 94832-39-0

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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.
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: C9H5FN2O2
Molecular weight: 192.1

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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, 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：

  8-氟-5-硝基喹啉 在 palladium on activated charcoal 氢气 作用下， 以 苯 为溶剂， 以65%的产率得到5-氨基-8-氟喹啉
  参考文献：
  名称：

  Dual Stimulatory and Inhibitory Effects of Fluorine-Substitution on Mutagenicity: An Extension of the Enamine Epoxide Theory for Activation of the Quinoline Nucleus.

  摘要：

  对19种单氟和双氟化的喹啉、1,7-苯并吡啶、1,10-苯并吡啶、苯并[h]喹啉和苯并[f]喹啉的衍生物进行了其结构-致突变性关系的分析。为此，合成了六种新的氟化衍生物。结果支持吡啶部分的烯胺环氧结构以及湾区环氧结构与致突变性有关。K区环氧的形成可能涉及解毒过程，而不是致突变活化。

  DOI：

  10.1248/bpb.20.646
• 作为产物：
  描述：

  8-氟喹啉 在 硫酸 、 硝酸 作用下， 反应 1.0h， 以60%的产率得到8-氟-5-硝基喹啉
  参考文献：
  名称：

  Dual Stimulatory and Inhibitory Effects of Fluorine-Substitution on Mutagenicity: An Extension of the Enamine Epoxide Theory for Activation of the Quinoline Nucleus.

  摘要：

  对19种单氟和双氟化的喹啉、1,7-苯并吡啶、1,10-苯并吡啶、苯并[h]喹啉和苯并[f]喹啉的衍生物进行了其结构-致突变性关系的分析。为此，合成了六种新的氟化衍生物。结果支持吡啶部分的烯胺环氧结构以及湾区环氧结构与致突变性有关。K区环氧的形成可能涉及解毒过程，而不是致突变活化。

  DOI：

  10.1248/bpb.20.646

文献信息

• 一类具有BRD4抑制活性的化合物、其制备方法及用途
  申请人：上海海和药物研究开发股份有限公司

  公开号：CN112625036A

  公开（公告）日：2021-04-09

  本发明公开了一种具有BRD4抑制活性的化合物、其制备方法及用途。本发明的具有BRD4抑制活性的化合物，结构如式I所示，各取代基的定义如说明书和权利要求书所述。本发明的化合物，具有很高的溴结构域蛋白抑制活性，特别是靶向BRD4的抑制活性，可用于治疗或/和预防由溴结构域蛋白介导的相关疾病。
• [EN] HETEROARYL COMPOUNDS AS CXCR4 INHIBITORS, COMPOSITION AND METHOD USING THE SAME<br/>[FR] COMPOSÉS HÉTÉROARYLÉS UTILISÉS COMME INHIBITEURS DE CXCR4, COMPOSITION ET PROCÉDÉ D'UTILISATION DE CEUX-CI
  申请人：SUZHOU YUNXUAN YIYAO KEJI YOUXIAN GONGSI

  公开号：WO2019060860A1

  公开（公告）日：2019-03-28

  The present disclosure provides heteroaryl compounds of Formula (I), processes for their preparation, pharmaceutical compositions containing them, and their use in the treatment of diseases and disorders, arising from or related to the CXCR4 pathway.

  本公开提供了Formula (I)的杂环芳基化合物，其制备方法，含有它们的药物组合物，以及它们在治疗源自或与CXCR4途径相关的疾病和障碍中的应用。
• [EN] PYRAZOLE P38 MAP KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA MAP KINASE P38 À BASE DE PYRAZOLE
  申请人：RESPIVERT LTD

  公开号：WO2011121366A1

  公开（公告）日：2011-10-06

  There are provided inter alia compounds of formula (I): wherein R1, R2a, R2b, R3, R4, L, X, R5 and R6 are as defined in the description for use in the treatment of inflammatory diseases.

  其中提供了公式（I）的化合物：其中R1、R2a、R2b、R3、R4、L、X、R5和R6的定义如描述中所述，用于治疗炎症性疾病。
• PYRAZOLE P38 MAP KINASE INHIBITORS
  申请人：King-Underwood John

  公开号：US20130029990A1

  公开（公告）日：2013-01-31

  There are provided inter alia compounds of formula (I): wherein R 1 , R 2a , R 2b , R 3 , R 4 , L, X, R 5 and R 6 are as defined in the description for use in the treatment of inflammatory diseases.

  提供了公式（I）的化合物，其中R1、R2a、R2b、R3、R4、L、X、R5和R6如描述中所定义，用于治疗炎症性疾病。
• Hydroxylamine derivative of 5-nitro-8-hydroxy quinoline
  申请人：Roussel Uclaf

  公开号：US04801717A1

  公开（公告）日：1989-01-31

  Novel hydroxylamino derivatives of the formula Ar--ONH.sub.2 I wherein Ar is selected from the group consisting of mono- and polycyclic aromatics and hetero-aromatics, both optionally substituted with at least one member of the group consisting of --OH, halogen, --NO.sub.2, --CN, ##STR1## --R.sub.7, --OR.sub.8, ##STR2## --SO.sub.2 R.sub.12, --SO.sub.3 R.sub.13, --COOR.sub.14, aryl of 6 to 14 carbon atoms, --OR.sub.16, --CH.sub.2 --CN and --CH.sub.2 SO.sub.2 --R.sub.15, R.sub.1, R.sub.2, R.sub.3, R.sub.4, R.sub.5 and R.sub.6 are individually selected from the group consisting of hydrogen and alkyl of 1 to 8 carbon atoms, R.sub.7 and R.sub.8 are optionally unsaturated alkyl of 1 to 8 carbon atoms optionally substituted with at least one member of the group consisting of halogen and cyano, R.sub.9, R.sub.10, R.sub.11, R.sub.12 and R.sub.13 are alkyl of 1 to 8 carbon atoms, Z is selected from the group consisting of hydrogen, optionally unsaturated alkyl of 1 to 8 carbon atoms and acyl of an organic carboxylic acid of 2 to 18 carbon atoms, R.sub.14 is selected from the group consisting of hydrogen and alkyl of 1 to 8 carbon atoms, R.sub.15 is selected from the group consisting of alkyl of 1 to 8 carbon atoms and aryl of 6 to 14 carbon atoms optionally substituted with an alkyl of 1 to 8 carbon atoms, R.sub.16 is aryl of 6 to 14 carbon atoms optionally substituted with a member of the group consisting of alkyl of 1 to 8 carbon atoms, halogen and --NO.sub.2, the substituents of Ar being able to form rings containing at least one heteroatom selected from the group consisting of oxygen, nitrogen and sulfur and their non-toxic agriculturally acceptable acid addition salts with the proviso Ar is not phenyl nor phenyl with one methyl in the 2,3 or 4 position, a nitro in the 2- or 4-position, a chlorine in the 3- or 4-position, a bromine in the 4-position or a --CF.sub.3 in the 4-position nor 2,4-dinitrophenyl nor 2-nitro-4-trifluoromethylphenyl nor 2,6-dinitrophenyl nor 2,4,6-trinitrophenyl nor 2,4-dinitro-6-trifluoromethylphenyl useful for increasing vegetation growth and increasing crop yields and their preparation.

  该专利涉及一种新型羟胺衍生物，其化学式为Ar--ONH.sub.2，其中Ar选自包括单环和多环芳烃和杂环芳烃的群体，这些芳烃和杂环芳烃可以选择性地取代至少一个--OH、卤素、--NO.sub.2、--CN、##STR1## --R.sub.7、--OR.sub.8、##STR2## --SO.sub.2 R.sub.12、--SO.sub.3 R.sub.13、--COOR.sub.14、6到14个碳原子的芳基、--OR.sub.16、--CH.sub.2 --CN和--CH.sub.2 SO.sub.2 --R.sub.15的群体中的至少一个成员，R.sub.1、R.sub.2、R.sub.3、R.sub.4、R.sub.5和R.sub.6分别选自氢和1到8个碳原子的烷基的群体，R.sub.7和R.sub.8可以选择性地为1到8个碳原子的不饱和烷基，该烷基可以选择性地取代至少一个卤素和氰基，R.sub.9、R.sub.10、R.sub.11、R.sub.12和R.sub.13为1到8个碳原子的烷基，Z选自包括氢、可选择性不饱和的1到8个碳原子的烷基和2到18个碳原子的有机羧酸酰基的群体，R.sub.14选自包括氢和1到8个碳原子的烷基的群体，R.sub.15选自包括1到8个碳原子的烷基和6到14个碳原子的芳基的群体，该芳基可以选择性地取代1到8个碳原子的烷基，R.sub.16为6到14个碳原子的芳基，可以选择性地取代包括1到8个碳原子的烷基、卤素和--NO.sub.2的群体的成员，Ar的取代基能够形成含有至少一个氧、氮和硫的杂原子的环，并且其非毒性农业可接受的酸盐，但Ar不能为苯基，也不能为苯基在2、3或4位上带有一个甲基、2-或4-位上带有一个硝基、3-或4-位上带有一个氯、4-位上带有一个溴或4-位上带有一个--CF.sub.3，也不能为2,4-二硝基苯基、2-硝基-4-三氟甲基苯基、2,6-二硝基苯基、2,4,6-三硝基苯基或2,4-二硝基-6-三氟甲基苯基。这种羟胺衍生物可用于促进植物生长和增加作物产量，以及其制备方法。