5-氨基-2,4-二氟苯甲酸 | 639858-45-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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: 5-氨基-2,4-二氟苯甲酸
• 英文名称: 5-amino-2,4-difluorobenzoic acid
• CAS: 639858-45-0
• 化学式: C₇H₅F₂NO₂
• mdl: MFCD07368848
• 分子量: 173.119
• InChiKey: AMOPVOVLPZDNMD-UHFFFAOYSA-N

物化性质

• 熔点：
  ca 173° dec.
• 沸点：
  325.2±42.0 °C(Predicted)
• 密度：
  1.536±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 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：
  63.3
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2922499990

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
5-Amino-2,4-difluorobenzoic acid
Product Name:
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
5-Amino-2,4-difluorobenzoic acid
Ingredient name:
CAS number: 639858-45-0

---

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:

---

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.

---

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.

---

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.

---

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.

---

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: C7H5F2NO2
Molecular weight: 173.1

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氨基-2,4-二氟苯甲酸 在 sodium hydroxide 、 二苯基膦叠氮化物 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 52.5h， 生成 5-(6-(azidocarbonyl)-5-isopropylpyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-2,4-difluoro-N-methoxybenzamide
  参考文献：
  名称：

  设计，合成和评价口服活性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]三嗪作为双血管内皮生长因子受体2和成纤维细胞生长因子受体1抑制剂。

  摘要：

  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。

  DOI：

  10.1021/jm0501275
• 作为产物：
  描述：

  2,4-二氟-5-硝基苯甲酸 在 tin chloride dihydrate 作用下， 以 乙醇 为溶剂， 反应 0.17h， 生成 5-氨基-2,4-二氟苯甲酸
  参考文献：
  名称：

  设计，合成和评价口服活性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]三嗪作为双血管内皮生长因子受体2和成纤维细胞生长因子受体1抑制剂。

  摘要：

  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。

  DOI：

  10.1021/jm0501275

文献信息

• [EN] 2-OXO-THIAZOLE DERIVATIVES AS A2A INHIBITORS AND COMPOUNDS FOR USE IN THE TREATMENT OF CANCERS<br/>[FR] DÉRIVÉS DE 2-OXO-THIAZOLE EN TANT QU'INHIBITEURS DE A2A ET COMPOSÉS DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DE CANCERS
  申请人：ITEOS THERAPEUTICS

  公开号：WO2018178338A1

  公开（公告）日：2018-10-04

  The present invention relates to compounds of Formula (I) or pharmaceutically acceptable salts or solvates thereof. The invention further relates to the use of the compounds of Formula (I) as A2A inhibitors. The invention also relates to the use of the compounds of Formula (I) for the treatment and/or prevention of cancer. The invention also relates to a process for manufacturing compounds of Formula (I).

  本发明涉及式（I）的化合物或其药用可接受的盐或溶剂化合物。该发明进一步涉及将式（I）的化合物用作A2A抑制剂。该发明还涉及将式（I）的化合物用于治疗和/或预防癌症。该发明还涉及一种制造式（I）化合物的方法。
• SULFONE AMIDE LINKED BENZOTHIAZOLE INHIBITORS OF ENDOTHELIAL LIPASE
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160326125A1

  公开（公告）日：2016-11-10

  The present invention provides compounds of Formula (I) as defined in the specification and compositions comprising any of such novel compounds. These compounds are endothelial lipase inhibitors which may be used medicaments.

  本发明提供了规范中定义的Formula (I)的化合物以及包含任何此类新化合物的组合物。这些化合物是内皮酶抑制剂，可用作药物。
• NON BRAIN PENETRANT A2A INHIBITORS AND METHODS FOR USE IN THE TREATMENT OF CANCERS
  申请人：ITEOS THERAPEUTICS S.A.

  公开号：US20200102319A1

  公开（公告）日：2020-04-02

  The present invention relates to compounds of Formula (I) or pharmaceutically acceptable salts thereof. The invention further relates to the use of the compounds of Formula (I) as A2A inhibitors. The invention also relates to the use of the compounds of Formula (I) for the treatment and/or prevention of proliferative disorders, including cancers.

  本发明涉及式（I）的化合物或其药用可接受盐。该发明进一步涉及将式（I）的化合物用作A2A抑制剂。该发明还涉及将式（I）的化合物用于治疗和/或预防增殖性疾病，包括癌症。
• [EN] SULFONE AMIDE LINKED BENZOTHIAZOLE INHIBITORS OF ENDOTHELIAL LIPASE<br/>[FR] COMPOSÉS BENZOTHIAZOLE À LIAISON AMIDE SULFONE UTILISÉS EN TANT QU'INHIBITEURS DE LA LIPASE ENDOTHÉLIALE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015105749A1

  公开（公告）日：2015-07-16

  The present invention provides compounds of Formula (I) as defined in the specification and compositions comprising any of such novel compounds. These compounds are endothelial lipase inhibitors which may be used medicaments.

  本发明提供了规范中定义的Formula (I)的化合物以及包含任何此类新化合物的组合物。这些化合物是内皮脂酶抑制剂，可用作药物。
• 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。