3-氨基-2,6-二氟苯甲酸甲酯 | 84832-02-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯乙酸系列
• 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: 3-氨基-2,6-二氟苯甲酸甲酯
• 中文别名: 3-氨基-2,6-二氟苯乙酸甲酯；甲基3-氨基-2,6-二氟乙酸苯酯
• 英文名称: methyl 3-amino-2,6-difluorobenzoate
• CAS: 84832-02-0
• 化学式: C₈H₇F₂NO₂
• mdl: MFCD13195461
• 分子量: 187.146
• InChiKey: IUXHGFLADBGDTR-UHFFFAOYSA-N

物化性质

• 沸点：
  295.7±40.0 °C(Predicted)
• 密度：
  1.355±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2922499990
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温和干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-amino-2,6-difluorobenzoate
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: Methyl 3-amino-2,6-difluorobenzoate
CAS number: 84832-02-0

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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: C8H7F2NO2
Molecular weight: 187.1

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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：

  3-氨基-2,6-二氟苯甲酸甲酯 在 叠氮磷酸二苯酯 、 水 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 为溶剂， 反应 7.0h， 生成 phenyl 2,6-difluoro-3-(propylsulfonamido)phenylcarbamate
  参考文献：
  名称：

  [EN] RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF
  [FR] COMPOSÉS INHIBITEURS DE RAF ET PROCÉDÉS D'UTILISATION DE CEUX-CI

  摘要：

  公式II的化合物对于抑制Raf激酶是有用的。公式II的化合物及其立体异构体、互变异构体、前药和药用盐的使用方法，用于体外、原位和体内对哺乳动物细胞中的这些疾病的诊断、预防或治疗，或相关病理条件。

  公开号：

  WO2011025947A1
• 作为产物：
  描述：

  2,6-二氟苯甲酸 在 盐酸 、 氯化亚砜 、 硫酸 、 硝酸 、 tin(ll) chloride 作用下， 以 甲醇 为溶剂， 反应 23.5h， 生成 3-氨基-2,6-二氟苯甲酸甲酯
  参考文献：
  名称：

  生物活性卤代化合物的研究。IV。氟化喹啉衍生物的合成及其抗菌活性。

  摘要：

  合成了一系列1-烷基-1,4-二氢-7-甲基-4-氧代喹啉-3-羧酸的多氟化衍生物，并对其体外抗菌活性进行了检测。在这些N-取代基中，衍生物的抗菌活性强度为：CH2CH2F>CH2CH3>CH2CF3>CHF2。在骨架的6和8位引入两个氟原子（21a, b）导提高了活性，但一般将7-甲基（20, 21, 25）替换为氟甲基（40, 41, 48）后活性有所降低。因此，6,8-二氟-1,4-二氢-1-(2-氟乙基)-7-甲基-4-氧喹啉-3-羧酸（21b）表现出最高的抗菌活性，几乎与奥索利酸相当。

  DOI：

  10.1248/cpb.30.3530

文献信息

• Benzene Sulfonamide Thiazole and Oxazole Compounds
  申请人：Adams Jerry Leroy

  公开号：US20090298815A1

  公开（公告）日：2009-12-03

  The present invention provides thiazole sulfonamide and oxazole sulfonamide compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑磺胺和噁唑磺胺化合物，含有这些化合物的组合物，以及用作药物制剂的制备方法和使用方法。
• [EN] PROTEIN KINASE INHIBITORS FOR PROMOTING LIVER REGENERATION OR REDUCING OR PREVENTING HEPATOCYTE DEATH<br/>[FR] INHIBITEURS DE PROTÉINE KINASE POUR FAVORISER LA RÉGÉNÉRATION DU FOIE, OU POUR RÉDUIRE OU PRÉVENIR LA MORT DES HÉPATOCYTES
  申请人：HEPAREGENIX GMBH

  公开号：WO2018134254A1

  公开（公告）日：2018-07-26

  The invention relates to MKK4 (mitogen-activated protein kinase 4) and their use in promoting liver regeneration or reducing or preventing hepatocyte death. The MKK4 inhibitors selectively inhibit protein kinase MKK4 over protein kinases JNK and MKK7.

  这项发明涉及MKK4（有丝分裂原活化蛋白激酶4）及其在促进肝再生或减少或预防肝细胞死亡中的应用。这些MKK4抑制剂选择性地抑制蛋白激酶MKK4而不是蛋白激酶JNK和MKK7。
• [EN] PROTEIN KINASE MKK4 INHIBITORS FOR PROMOTING LIVER REGENERATION OR REDUCING OR PREVENTING HEPATOCYTE DEATH<br/>[FR] INHIBITEURS DE PROTÉINE KINASE MKK4 POUR FAVORISER LA RÉGÉNÉRATION HÉPATIQUE OU POUR RÉDUIRE OU PRÉVENIR LA MORT DES HÉPATOCYTES
  申请人：HEPAREGENIX GMBH

  公开号：WO2019149738A1

  公开（公告）日：2019-08-08

  The invention relates to pyrazolo-pyridine compounds which inhibit mitogen-activated protein kinase kinase 4 (MKK4) and in particular, selectively inhibit MKK4 over protein kinases JNK1 and MKK7. The compounds are useful for promoting liver regeneration or reducing or preventing hepatocyte death. They are further useful for treating osteoarthritis or rheumatoid arthritis, or CNS-related diseases.

  这项发明涉及抑制有丝分裂原活化蛋白激酶激酶4（MKK4）的吡唑啉-吡啶化合物，特别是选择性地抑制MKK4而不影响蛋白激酶JNK1和MKK7。这些化合物可用于促进肝再生或减少或预防肝细胞死亡。它们还可用于治疗骨关节炎或类风湿性关节炎，或中枢神经系统相关疾病。
• [EN] RAF INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS INHIBITEURS DE RAF KINASES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2011025951A1

  公开（公告）日：2011-03-03

  Compounds of Formula (I) are useful for inhibition of Raf kinases. Methods of using compounds of Formula (I) and stereoisomers, tautomers and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  式(I)的化合物对于抑制Raf激酶很有用。本文揭示了利用式(I)的化合物及其立体异构体、互变异构体和药学上可接受的盐，在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗这类疾病，或相关病理条件的方法。
• [EN] PYRAZOLE [3, 4-B] PYRIDINE RAF INHIBITORS<br/>[FR] INHIBITEURS DE RAF DE PYRAZOLE[3,4-B]PYRIDINE
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2009111279A1

  公开（公告）日：2009-09-11

  Compounds of Formula I are useful for inhibition of Raf kinases. Methods of using compounds of Formula I and stereoisomers, tautomers, prodrugs and pharmaceutically acceptable salts thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  公式I的化合物对于抑制Raf激酶很有用。本文揭示了利用公式I的化合物及其立体异构体、互变异构体、前药和药学上可接受的盐，在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。