2,4-二氟-5-硝基苯甲酸 | 153775-33-8

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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: 2,4-二氟-5-硝基苯甲酸
• 英文名称: 2,4-difluoro-5-nitro-benzoic acid
• 英文别名: 2,4-Difluoro-5-nitrobenzoic acid
• CAS: 153775-33-8
• 化学式: C₇H₃F₂NO₄
• mdl: MFCD04115713
• 分子量: 203.102
• InChiKey: MDFSGDMPHMKKGB-UHFFFAOYSA-N

物化性质

• 熔点：
  116-120°C
• 沸点：
  344.4±42.0 °C(Predicted)
• 密度：
  1.661

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 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：
  6

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2,4-Difluoro-5-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.
2,4-Difluoro-5-nitrobenzoic acid
Ingredient name:
CAS number: 153775-33-8

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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: C7H3F2NO4
Molecular weight: 203.1

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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：

  2,4-二氟-5-硝基苯甲酸 在 硫酸 盐酸 、 aluminum (III) chloride 、 甲酸 、 sodium methylate 、 铁粉 、 potassium carbonate 、 三乙胺 、 N,N-二乙基苯胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 水 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 50.8h， 生成 methyl 2-[(3,5-dichloropyridin-4-yl)amino]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxylate
  参考文献：
  名称：

  Tricyclic Compounds As mPGES-1 Inhibitors

  摘要：

  本发明涉及式(I)的三环化合物或其药用可接受的盐作为mPGES-1抑制剂。这些化合物是微粒体前列腺素E合成酶-1（mPGES-1）酶的抑制剂，因此在治疗各种疾病或病况引起的疼痛和/或炎症方面具有用处，如哮喘、骨关节炎、类风湿性关节炎、急性或慢性疼痛和神经退行性疾病。

  公开号：

  US20120108583A1
• 作为产物：
  描述：

  2,4-二氟苯甲酸 在 硝酸 作用下， 以 硫酸 为溶剂， 以61%的产率得到2,4-二氟-5-硝基苯甲酸
  参考文献：
  名称：

  Antibiotic compounds

  摘要：

  本发明涉及碳青霉烯类药物，并提供了如下式（I）的化合物：##STR1##或其药用可接受的盐或体内水解酯，其中：R.sup.1是1-羟乙基、1-氟乙基或羟甲基；R.sup.2是氢或C.sub.1-4烷基；R.sup.3是氢或C.sub.1-4烷基；R.sup.4和R.sup.5相同或不同，选自氢、卤素、氰基、C.sub.1-4烷基、硝基、羟基、羧基、C.sub.1-4烷氧基、C.sub.1-4烷氧羰基、氨基磺酰基、C.sub.1-4烷基氨基磺酰基、二C.sub.1-4烷基氨基磺酰基、氨甲酰基、C.sub.1-4烷基氨甲酰基、二C.sub.1-4烷基氨甲酰基、三氟甲基、磺酸、氨基、C.sub.1-4烷基氨基、二C.sub.1-4烷基氨基、C.sub.1-4烷酰胺基、C.sub.1-4烷酰(N-C.sub.1-4烷基)氨基、C.sub.1-4烷磺酰胺基和C.sub.1-4烷基S(O).sub.n --其中n为零、一或二：但条件是在--NR.sup.2--的邻位没有羟基或羧基取代基。它们的制备方法，制备中间体，作为治疗剂的用途以及含有它们的药物组合物。

  公开号：

  US05478820A1

文献信息

• [EN] ACLY INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS D'ACLY ET LEURS UTILISATIONS
  申请人：NIMBUS ARTEMIS INC

  公开号：WO2020097408A1

  公开（公告）日：2020-05-14

  The present invention provides compounds useful as inhibitors of ATP citrate lyase (ACLY), compositions thereof, and methods of using the same.

  本发明提供了作为ATP柠檬酸裂合酶（ACLY）抑制剂的化合物、其组合物以及使用方法。
• Design, Synthesis, and Evaluation of Orally Active 4-(2,4-Difluoro-5-(methoxycarbamoyl)phenylamino)pyrrolo[2,1-<i>f</i>][1,2,4]triazines as Dual Vascular Endothelial Growth Factor Receptor-2 and Fibroblast Growth Factor Receptor-1 Inhibitors
  作者：Robert M. Borzilleri、Xiaoping Zheng、Ligang Qian、Christopher Ellis、Zhen-wei Cai、Barri S. Wautlet、Steve Mortillo、Robert Jeyaseelan,、Daniel W. Kukral、Aberra Fura、Amrita Kamath、Viral Vyas、John S. Tokarski、Joel C. Barrish、John T. Hunt、Louis J. Lombardo、Joseph Fargnoli、Rajeev S. Bhide

  DOI：10.1021/jm0501275

  日期：2005.6.1

  A series of substituted 4-(2,4-difluoro-5-(methoxycarbamoyl)phenylamino)pyrrolo[2,1-f][1,2,4]triazines was identified as potent and selective inhibitors of the tyrosine kinase activity of the growth factor receptors VEGFR-2 (Flk-1, KDR) and FGFR-1. The enzyme kinetics associated with the VEGFR-2 inhibition of compound 50 (K(i) = 52 +/- 3 nM) confirmed that the pyrrolo[2,1-f][1,2,4]triazine analogues

  一系列取代的4-（2,4-二氟-5-（甲氧基氨基甲酰基）苯基氨基）吡咯并[2,1-f] [1,2,4]三嗪被确定为有效的和选择性的酪氨酸激酶活性抑制剂。生长因子受体VEGFR-2（Flk-1，KDR）和FGFR-1。与VEGFR-2抑制化合物50有关的酶动力学（K（i）= 52 +/- 3 nM）证实吡咯并[2,1-f] [1,2,4]三嗪类似物与ATP具有竞争性。几种类似物表现出对VEGF和FGF依赖的人脐静脉内皮细胞（HUVEC）增殖的低纳摩尔抑制作用。吡咯并[2,1-f] [1,2,4]三嗪核心的C6酯取代基被杂环生物等排体取代，例如取代的1,3,5-恶二唑，所提供的化合物在小鼠中具有优异的口服生物利用度（即50 F（po）= 79％）。用化合物44、49和50对植入无胸腺小鼠中的已建立的L2987人肺癌异种移植物观察到显着的抗肿瘤功效。介绍了该系列中类似物的合成，构效关系，药理学和药代动力学特性的完整说明。
• Heterocyclic inhibitors of kinases
  申请人：——

  公开号：US20040077696A1

  公开（公告）日：2004-04-22

  The present invention provides compounds of formula I 1 and pharmaceutically acceptable salts thereof. The formula I compounds inhibit the tyrosine kinase activity of growth factor receptors such as VEGFR-2, FGFR-1, thereby making them useful as anti-cancer agents. The formula I compounds are also useful for the treatment of other diseases associated with signal transduction pathways operating through growth factor receptors.

  本发明提供了公式I的化合物 1 以及药用可接受的盐。 公式I化合物抑制生长因子受体如VEGFR-2、FGFR-1的酪氨酸激酶活性，从而使其作为抗癌剂具有用途。公式I化合物还用于治疗其他通过生长因子受体作用的信号转导通路相关的疾病。
• [EN] CCR5 ANTAGONISTS AS THERAPEUTIC AGENTS<br/>[FR] ANTAGONISTES DE CCR5 COMME AGENTS THÉRAPEUTIQUES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2009075960A1

  公开（公告）日：2009-06-18

  The present invention relates to compounds useful in the treatment of CCR5-related diseases and disorders, for example, useful in the inhibition of HIV replication, the prevention or treatment of an HIV infection, and in the treatment of the resulting acquired immune deficiency syndrome (AIDS).

  本发明涉及在治疗与CCR5相关的疾病和紊乱中有用的化合物，例如，在抑制HIV复制、预防或治疗HIV感染以及治疗由此导致的获得性免疫缺陷综合症（AIDS）方面有用的化合物。
• Substituted Fused Imidazole Derivatives, Pharmaceutical Compositions, and Methods of Use Thereof
  申请人：Mjalli Adnan M. M.

  公开号：US20110201604A1

  公开（公告）日：2011-08-18

  Substituted fused imidazole derivatives, methods of their preparation, pharmaceutical compositions comprising a substituted fused imidazole derivative, and methods of use in treating inflammation are provided. The substituted fused imidazole derivatives may control the activity or the amount or both the activity and the amount of heme-oxygenase.

  提供了替代融合咪唑衍生物、其制备方法、包含替代融合咪唑衍生物的药物组合物，以及在治疗炎症中使用的方法。这些替代融合咪唑衍生物可能控制血红素氧合酶的活性或数量，或者同时控制活性和数量。