4-氨基-2,6-二氟苯酚盐酸盐 | 220353-22-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-氨基-2,6-二氟苯酚盐酸盐
• 中文别名: 2,6-二氟-4-氨基苯酚盐酸盐；4-氨基-2,6二氟苯酚.盐酸盐
• 英文名称: 4-amino-2,6-difluorophenol hydrochloride
• 英文别名: 4-amino-2,6-difluorophenol;hydrochloride
• CAS: 220353-22-0
• 化学式: C₆H₅F₂NO*ClH
• 分子量: 181.57
• InChiKey: FSPHUCZMDAKFRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.45
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  47.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2922299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Amino-2,6-difluorophenol, HCl
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: 4-Amino-2,6-difluorophenol, HCl
CAS number: 220353-22-0

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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: C6H6ClF2NO
Molecular weight: 181.6

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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 chloride, 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：

  4-氨基-2,6-二氟苯酚盐酸盐 在 4-氯吡啶 、 sodium hydroxide 、 四丁基硫酸氢铵 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.5h， 生成 benzoic acid 2,6-difluoro-4-pyrrol-1-ylphenyl ester
  参考文献：
  名称：

  [1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-3-yl]phenylmethanone as a Bioisostere of a Carboxylic Acid Aldose Reductase Inhibitor

  摘要：

  [1-(3,5-Difluoro-4-hydroxyphenyl)-1H-pyrrol-3-yl]phenylmethanone (6) was synthesized as a putative bioisostere of the known aldose reductase (AR) inhibitor (3-benzoylpyrrol-1-yl)acetic acid (I). It was found that 6 is approximately 5 times more potent as an in vitro inhibitor of AR than I, with an IC50 value in the submicromolar range. Furthermore, 6 showed considerable activity in an in vitro experimental glycation model of diabetes mellitus. Our results support the notion that 6 might become a useful lead structure.

  DOI：

  10.1021/jm031060t
• 作为产物：
  描述：

  2,6-二氟-4-硝基苯酚 在 palladium 10% on activated carbon 、 氢气 、 盐酸 作用下， 以 甲醇 、 水 、 1,4-二氧六环 为溶剂， 45.0 ℃ 、103.42 kPa 条件下， 反应 17.25h， 生成 4-氨基-2,6-二氟苯酚盐酸盐
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRROLOPYRIDINE-DERIVATIVES
  [FR] DÉRIVÉS DE PYRROLOPYRIDINE SUBSTITUÉS

  摘要：

  本发明涉及公式（I）中的蛋白抑制性取代吡咯吡啶衍生物，其中A、X、R1a、R1b、R2、R3a、R3b、R4a和R4b如本文所定义，以及包含根据本发明的化合物的药物组合物和制备方法，以及预防性和治疗性使用本发明化合物，分别用于制造用于治疗或预防疾病的药物组合物，特别是用于肿瘤性疾病，或与MAP4K1信号异常相关的其他疾病，作为单一药剂或与其他活性成分组合使用。本发明还涉及使用，分别用于制造用于治疗或预防良性增生病、动脉粥样硬化疾病、败血症、自身免疫性疾病、血管疾病、病毒感染、神经退行性疾病、炎症性疾病、动脉粥样硬化疾病和男性生育控制的药物组合物的用途，分别用于制造用于治疗或预防蛋白质抑制剂的制药组合物。

  公开号：

  WO2020120257A1

文献信息

• [DE] PYRROLOPYRIDIN-SUBSTITUIERTE BENZOL-DERIVATE ZUR BEHANDLUNG KARDIOVASKULÄRER ERKRANKUNGEN<br/>[EN] PYRROLOPYRIDINE-SUBSTITUTED BENZOL DERIVATIVES FOR TREATING CARDIOVASCULAR DISEASES<br/>[FR] DERIVES DU BENZOL SUBSTITUES PAR LA PYRROLOPYRIDINE, POUR LE TRAITEMENT DE MALADIES CARDIOVASCULAIRES
  申请人：BAYER HEALTHCARE AG

  公开号：WO2005058891A1

  公开（公告）日：2005-06-30

  Die Erfindung betrifft heteroarylsubstituierte Benzole der Formel (I), ein Verfahren zu ihrer Herstellung sowie ihre Verwendung zur Herstellung von Arzneimitteln zur Behandlung und/oder Prophylaxe von Krankheiten bei Menschen und Tieren, insbesondere von kardiovaskulären Erkrankungen.

  该发明涉及式(I)的杂芳基取代苯，其制备方法以及它们用于制备用于治疗和/或预防人类和动物疾病的药物，尤其是心血管疾病的药物。
• ISOQUINUCLIDINE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND MEDICINAL COMPOSITION CONTAINING THE SAME
  申请人：Kotobuki Pharmaceutical Co., Ltd.

  公开号：EP1375500A1

  公开（公告）日：2004-01-02

  An isoquinuclidine derivative represented by the following general formula (I): (I) [wherein A1 is methylene or carbonyl]: R1 is hydrogen or methyl: R2 is -(CH2)n-A2-Ph (n is an integer of 0 to 3 and A2 is a single bond or -O-): and R3 is -COOH, -COOR4, -COSR4 (R4 is lower alkyl, unsubstituted phenyl, or phenyl substituted by a lower alkyl, lower alkoxy, hydroxyl, methoxycarbonyl, ethoxycarbonyl, or trifluoromethanesulfonamide group or by a halogen atom), etc.] or a pharmaceutically acceptable salt of the compound. Also provided is an oral remedy for diabetes, which contains the compound and has hypoglycemic activity.

  一种由以下一般式（I）表示的异喹啉衍生物：（I）[其中A1为亚甲基或羰基]：R1为氢或甲基；R2为-(CH2)n-A2-Ph（n为0至3的整数，A2为单键或-O-）；R3为-COOH，-COOR4，-COSR4（R4为低碳基，未取代的苯基，或由低碳基，低氧基，羟基，甲氧羰基，乙氧羰基或三氟甲磺酰胺基团或卤原子取代的苯基）等]或该化合物的药用盐。还提供了一种口服糖尿病治疗药物，含有该化合物并具有降血糖活性。
• [DE] HETEROARYLOXY-SUBSTITUIERTE PHENYLAMINOPYRIMIDINE ALS RHO-KINASEINHIBITOREN<br/>[EN] HETEROARYLOXY-SUBSTITUTED PHENYLAMINOPYRIMIDINES AS RHO-KINASE INHIBITORS<br/>[FR] PHENYLAMINOPYRIMIDINE SUBSTITUEE PAR HETEROARYLOXY ET UTILISEE EN TANT QU'INHIBITEUR DE KINASE
  申请人：BAYER HEALTHCARE AG

  公开号：WO2004039796A1

  公开（公告）日：2004-05-13

  Die Erfindung betrifft heteroaryloxy-substituierte Phenylaminopyrimidine und Verfahren zu ihrer Herstellung sowie ihre Verwendung zur Herstellung von Arzneimitteln zur Behandlung und/oder Prophylaxe von Krankheiten, insbesondere von Herzkreislauferkrankungen. Die Verbindungen inhibieren die Rho-Kinase.

  这项发明涉及杂环氧基取代的苯基氨基嘧啶和其制备方法，以及它们用于制备用于治疗和/或预防疾病，特别是心血管疾病的药物的用途。这些化合物抑制Rho激酶。
• [DE] HETARYLOXY-SUBSTITUIERTE PHENYLAMINOPYRIMIDINE ALS RHO-KINASEHEMMER<br/>[EN] HETARYLOXY-SUBSTITUTED PHENYLAMINO PYRIMIDINES AS RHO KINASE INHIBITORS<br/>[FR] PHENYLAMINOPYRIMIDINES SUBSTITUEES PAR HETARYLOXY, UTILISEES COMME INHIBITEURS DE LA RHO-KINASE
  申请人：BAYER HEALTHCARE AG

  公开号：WO2005097790A1

  公开（公告）日：2005-10-20

  Die Erfindung betrifft hetaryloxy-substituierte Phenylaminopyrimidine, ein Verfahren zu ihrer Herstellung sowie ihre Verwendung zur Herstellung von Arzneimitteln zur Behandlung und/oder Prophylaxe von Krankheiten bei Menschen und Tieren, insbesondere von kardiovaskulären Erkrankungen.

  这项发明涉及取代的苯基氨基嘧啶的杂环氧基衍生物，其制备方法以及它们用于制备用于治疗和/或预防人类和动物疾病，特别是心血管疾病的药物的用途。
• Design and synthesis of N-(3,5-difluoro-4-hydroxyphenyl)benzenesulfonamides as aldose reductase inhibitors
  作者：Polyxeni Alexiou、Ioannis Nicolaou、Milan Stefek、Albin Kristl、Vassilis J. Demopoulos

  DOI：10.1016/j.bmc.2008.01.042

  日期：2008.4.1

  N-(3,5-Difluoro-4-hydroxyphenyl)benzenesulfonamide (4) and its derivatives 5-7 were prepared as putative bioisosteres of the previously reported aldose reductase inhibitors, which are the N-benzenesulfonylglycine derivatives I-IV. The in vitro aldose reductase inhibitory activity of the prepared compounds is higher than that of the respective glycine derivatives. Furthermore, the parent compound 4

  制备N-（3，5-二氟-4-羟基苯基）苯磺酰胺（4）及其衍生物5-7作为先前报道的醛糖还原酶抑制剂的假定生物等排体，所述抑制剂是N-苯磺酰基甘氨酸衍生物I-IV。所制备的化合物的体外醛糖还原酶抑制活性高于相应的甘氨酸衍生物。此外，母体化合物4显示出高的抗氧化潜能。另外，确定肠通透性为4，并且有初步证据表明存在有效的内流机制。总体而言，数据表明，所提出的化学型可以作为设计推定药物治疗剂的核心结构，旨在解决糖尿病的长期并发症。