2-氟-6-硝基苯甲酸 | 385-02-4

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氟-6-硝基苯甲酸
• 英文名称: 2-fluoro-6-nitrobenzoic acid
• 英文别名: 6-fluoro-2-nitrobenzoic acid
• CAS: 385-02-4
• 化学式: C₇H₄FNO₄
• 分子量: 185.111
• InChiKey: MPDZCNPDHUUPRL-UHFFFAOYSA-N

物化性质

• 熔点：
  150 °C
• 沸点：
  334.7±27.0 °C(Predicted)
• 密度：
  1.568±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Fluoro-6-nitrobenzoic 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-Fluoro-6-nitrobenzoic acid
Ingredient name:
CAS number: 385-02-4

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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.

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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: C7H4FNO4
Molecular weight: 185.1

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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：

  2-氟-6-硝基苯甲酸 在 molybdenum(IV) oxide 、 甲烷 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 7.0h， 以96.8%的产率得到2-氨基-6-氟苯甲酸
  参考文献：
  名称：

  用于合成苯胺类化合物的方法、催化剂及其应用

  摘要：

  本发明提供一种用于合成苯胺类化合物的方法，还提供一种催化剂及其应用，本发明用于合成苯胺类化合物的方法包括如下步骤：以钼基氧化物和活性炭为催化剂，以水合肼为还原剂，将芳硝基化合物还原为苯胺类化合物。本发明提供的合成苯胺类化合物的方法具有绿色高效、且易于工业化应用等特点。

  公开号：

  CN109574853A
• 作为产物：
  描述：

  2-氨基-6-氟苯甲酸 在 碳酸氢钠 、 sodium hydroxide 、 Oxone 、 乙二胺四乙酸 作用下， 以 水 、 丙酮 为溶剂， 反应 6.25h， 以95%的产率得到2-氟-6-硝基苯甲酸
  参考文献：
  名称：

  发现新型的像Toll样受体7和8的小分子双重抑制剂。

  摘要：

  内体通行费样受体（TLR）7和8识别病毒单链RNA，一类咪唑并喹啉化合物，8-氧代腺苷，8-氨基苯并二氮杂卓，嘧啶和鸟苷类似物。目前有大量证据表明，TLR7特异性介导的慢性炎症与自身免疫进程有关。基于我们先前针对TLR8的筛选，我们确定了一种新的TLR7 / 8双重抑制剂（1）和TLR8特异性抑制剂（2）。发现带有苯甲酰苯胺支架的化合物1在低微摩尔浓度下抑制TLR7和TLR8。我们设想对1的苯甲酰苯胺支架进行修改产生一类高度特异性的TLR7抑制剂。我们的努力导致发现了新的TLR8抑制剂（CU-115），并鉴定了带有独特的二苯醚骨架的TLR7 / 8双重抑制剂（CU-72），具有优化TLR7选择性的潜力。鉴于TLR8在自身免疫中的作用，我们还优化了2的效价并开发了带有1,3,4-恶二唑基序的新型TLR8抑制剂。

  DOI：

  10.1021/acs.jmedchem.9b01201

文献信息

• Structure–Activity relationships of substituted benzothiophene-anthranilamide factor Xa inhibitors
  作者：Yuo-Ling Chou、David D Davey、Keith A Eagen、Brian D Griedel、Rushad Karanjawala、Gary B Phillips、Karna L Sacchi、Kenneth J Shaw、Shung C Wu、Dao Lentz、Amy M Liang、Lan Trinh、Michael M Morrissey、Monica J Kochanny

  DOI：10.1016/s0960-894x(02)00938-1

  日期：2003.2

  non-amidine factor Xa inhibitor with good selectivity against thrombin and trypsin. A series of modifications of the three aromatic groups of 1 was investigated. Substitution of chlorine or bromine for fluorine on the aniline ring led to the discovery of subnanomolar factor Xa inhibitors. Positions on the anthranilic acid ring that can accommodate further substitution were also identified.

  通过高通量筛选将化合物1鉴定为对凝血酶和胰蛋白酶具有良好选择性的新型有效非non因子Xa抑制剂。研究了1的三个芳族基团的一系列修饰。用氯或溴取代苯胺环上的氟导致发现亚纳摩尔因子Xa抑制剂。还确定了可以适应进一步取代的邻氨基苯甲酸环上的位置。
• [EN] GLUCOSE UPTAKE INHIBITORS<br/>[FR] INHIBITEURS DE L'ABSORPTION DU GLUCOSE
  申请人：KADMON CORP LLC

  公开号：WO2020005935A1

  公开（公告）日：2020-01-02

  This invention provides compounds that modulate glucose uptake activity and cellular transport/uptake of glucose, and particularly GLUTS3, but also including but not limited to GLUT1-14 (SLC2A1-SLC2A14). Compounds of the invention are useful for treating diseases, including cancer, autoimmune diseases and inflammation, infectious diseases, and metabolic diseases.

  这项发明提供了一种调节葡萄糖摄取活性和细胞对葡萄糖的运输/摄取的化合物，尤其是GLUTS3，但也包括但不限于GLUT1-14（SLC2A1-SLC2A14）。发明中的化合物可用于治疗包括癌症、自身免疫性疾病和炎症、感染性疾病以及代谢性疾病。
• Aromatic amides
  申请人：Eli Lilly and Company

  公开号：US06635657B1

  公开（公告）日：2003-10-21

  This application relates to a compound of formula I (or a pharmaceutically acceptable salt thereof) as defined herein, pharmaceutical compositions thereof, and its use as an inhibitor of factor Xa, as well as a process for its preparation and intermediates therefor.

  本申请涉及式I化合物（或其药用可接受的盐），如本文所述，其药物组合物，及其作为因子Xa抑制剂的用途，以及其制备过程和中间体。
• Constrained compounds as CGRP-receptor antagonists
  申请人：Chaturvedula V. Prasad

  公开号：US20060094707A1

  公开（公告）日：2006-05-04

  The invention encompasses constrained bicyclic and tricyclic CGRP-receptor antagonists, methods for identifying them, pharmaceutical compositions comprising them, and methods for their use in therapy for treatment of migraine and other headaches, neurogenic vasodilation, neurogenic inflammation, thermal injury, circulatory shock, flushing associated with menopause, airway inflammatory diseases, such as asthma and chronic obstructive pulmonary disease (COPD), and other conditions the treatment of which can be effected by the antagonism of CGRP-receptors.

  这项发明涵盖了受限的双环和三环CGRP受体拮抗剂，用于识别它们的方法，包含它们的药物组合物，以及它们在治疗偏头痛和其他头痛、神经源性血管舒张、神经源性炎症、热损伤、循环性休克、与绝经期相关的潮红、气道炎症性疾病（如哮喘和慢性阻塞性肺病（COPD））以及其他可以通过CGRP受体拮抗来治疗的疾病的治疗方法。
• CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS
  申请人：Mercer Stephen E.

  公开号：US20070259850A1

  公开（公告）日：2007-11-08

  The invention encompasses constrained bicyclic and tricyclic CGRP-receptor antagonists, methods for identifying them, pharmaceutical compositions comprising them, and methods for their use in therapy for treatment of migraine and other headaches, neurogenic vasodilation, neurogenic inflammation, thermal injury, circulatory shock, flushing associated with menopause, airway inflammatory diseases, such as asthma and chronic obstructive pulmonary disease (COPD), and other conditions the treatment of which can be effected by the antagonism of CGRP-receptors.

  这项发明涵盖了受限的双环和三环CGRP受体拮抗剂，用于识别它们的方法，包括它们的药物组合物，以及在治疗偏头痛和其他头痛、神经源性血管舒张、神经源性炎症、热损伤、循环性休克、与绝经期相关的潮红、气道炎症性疾病（如哮喘和慢性阻塞性肺病（COPD））以及其他可以通过CGRP受体拮抗来治疗的疾病的治疗方法。