2-乙酰氨基-4-氟甲苯 | 366-49-4

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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: 2-乙酰氨基-4-氟甲苯
• 英文名称: 5’-fluoro-2’-methylacetanilide
• 英文别名: N-(5-fluoro-2-methylphenyl)acetamide；acetic acid-(5-fluoro-2-methyl-anilide)；Essigsaeure-(5-fluor-2-methyl-anilid)；N-(5-Fluoro-2-methyl-phenyl)-acetamide；2-acetamido-4-fluorotoluene；2-Acetylamino-4-fluortoluol
• CAS: 366-49-4
• 化学式: C₉H₁₀FNO
• mdl: MFCD00045064
• 分子量: 167.183
• InChiKey: OSXGBILCTZUOGO-UHFFFAOYSA-N

物化性质

• 沸点：
  281.2±28.0 °C(Predicted)
• 密度：
  1.169±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2924299090
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Acetyl 5-fluoro-2-methylaniline
Synonyms: N-(5-fluoro-2-methylphenyl)acetamide

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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: N-Acetyl 5-fluoro-2-methylaniline
CAS number: 366-49-4

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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: C9H10FNO
Molecular weight: 167.2

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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-乙酰氨基-4-氟甲苯 在 盐酸 、 18-冠醚-6 、 溴 、 potassium acetate 、 乙酸酐 、 溶剂黄146 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 反应 27.0h， 生成 5-溴-6-氟-1H-吲唑
  参考文献：
  名称：

  优化三环吲哚衍生的 HCV NS5B 聚合酶抑制剂的效力和药代动力学。具有改进的口服药代动力学的酯类前药的鉴定

  摘要：

  在美国，HCV 感染是导致肝细胞癌和肝移植的主要原因。药物发现的最新进展已经确定了直接作用的抗病毒药物，这些药物显着提高了患者的治愈率。目前的努力是针对识别新的直接作用抗病毒药物，靶向不同的作用机制，这可能成为所有口服疗法的一部分。我们最近公开了一种新型三环吲哚衍生的 HCV NS5B 聚合酶抑制剂的鉴定，该抑制剂与靠近活性位点的酶结合。在这份手稿中，我们描述了对这些抑制剂的效力和药代动力学 (PK) 的进一步优化，以鉴定对 gt-1b 具有低 nM 效力的化合物。

  DOI：

  10.1016/j.bmc.2013.11.007
• 作为产物：
  描述：

  5-氟-2-甲基苯胺 在 乙酸酐 作用下， 以 水 为溶剂， 以115.7 g (96.2%)的产率得到2-乙酰氨基-4-氟甲苯
  参考文献：
  名称：

  Therapeutically active derivatives of benzamide

  摘要：

  苯甲酰胺的新型治疗活性衍生物，其通式为##STR1## 其中R.sub.1和R.sub.2各自独立地为氢或较低的烷基，R.sub.3为苯基或较低的烷基或较低的烯基基团，R.sub.4为卤素或三氟甲基或硝基基团，R.sub.5为磺酰胺基或羧基或羧基烷基基团，以及这些衍生物的钾盐。这些化合物是利尿剂和降压剂（降低血压），并且具有长效降低肾素和血管紧张素功能的作用。

  公开号：

  US04312862A1

文献信息

• [EN] 2,3-SUBSTITUTED AZAINDOLE DERIVATIVES FOR TREATING VIRAL INFECTIONS<br/>[FR] DÉRIVÉS D'AZAINDOLES SUBSTITUÉS EN 2 ET 3 DESTINÉS AU TRAITEMENT D'INFECTIONS VIRALES
  申请人：SCHERING CORP

  公开号：WO2009032125A1

  公开（公告）日：2009-03-12

  The present invention relates to 2,3-Substituted Azaindole Derivatives, compositions comprising at least one 2,3-Substituted Azaindole Derivatives, and methods of using the 2,3-Substituted Azaindole Derivatives for treating or preventing a viral infection or a virus-related disorder in a patient.

  本发明涉及2,3-取代吡唑吲哚衍生物，包括至少一种2,3-取代吡唑吲哚衍生物的组合物，以及使用这些2,3-取代吡唑吲哚衍生物治疗或预防患者病毒感染或与病毒相关的疾病的方法。
• [EN] SUBSTITUTED INDOLE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS D'INDOLE SUBSTITUÉS ET PROCÉDÉS D'UTILISATION ASSOCIÉS
  申请人：SCHERING CORP

  公开号：WO2009032124A1

  公开（公告）日：2009-03-12

  The present invention relates to Substituted Indole Derivatives, compositions comprising at least one Substituted Indole Derivative, and methods of using these Substituted Indole Derivatives for treating or preventing a viral infection or a virus-related disorder in a patient.

  本发明涉及取代吲哚衍生物，包括至少一种取代吲哚衍生物的组合物，以及利用这些取代吲哚衍生物治疗或预防患者病毒感染或与病毒相关的疾病的方法。
• [EN] 3-(1H-PYRROLO[2,3-C]PYRIDIN-2-YL)-1H-INDAZOLES AND THERAPEUTIC USES THEREOF<br/>[FR] 3-(1H-PYRROLO[2,3-C]PYRIDIN-2-YL)-1H-INDAZOLES ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：SAMUMED LLC

  公开号：WO2017024013A1

  公开（公告）日：2017-02-09

  Indazole compounds for treating various diseases and pathologies are disclosed. More particularly, the present disclosure concerns the use of an indazole compound or analogs thereof, in the treatment of disorders characterized by the activation of Wnt pathway signaling (e.g., cancer, abnormal cellular proliferation, angiogenesis, fibrotic disorders, bone or cartilage diseases, and osteoarthritis), the modulation of cellular events mediated by Wnt pathway signaling, as well as genetic diseases and neurological conditions/disorders/diseases due to mutations or dysregulation of the Wnt pathway and/or of one or more of Wnt signaling components. Also provided are methods for treating Wnt-related disease states.

  披露了用于治疗各种疾病和病理的吲唑化合物。更具体地，本公开涉及使用吲唑化合物或其类似物治疗由Wnt途径信号激活所特征的疾病（例如癌症、异常细胞增殖、血管生成、纤维化疾病、骨骼或软骨疾病和骨关节炎），调节由Wnt途径信号介导的细胞事件，以及由于Wnt途径和/或一个或多个Wnt信号组分的突变或失调而导致的遗传疾病和神经病理状况/障碍/疾病。还提供了治疗与Wnt相关疾病状态的方法。
• Sulfonium Salts as Alkylating Agents for Palladium-Catalyzed Direct Ortho Alkylation of Anilides and Aromatic Ureas
  作者：Dániel Cs. Simkó、Péter Elekes、Vivien Pázmándi、Zoltán Novák

  DOI：10.1021/acs.orglett.7b03813

  日期：2018.2.2

  novel method for the ortho alkylation of acetanilide and aromatic urea derivatives via C–H activation was developed. Alkyl dibenzothiophenium salts are considered to be new reagents for the palladium-catalyzed C–H activation reaction, which enables the transfer of methyl and other alkyl groups from the sulfonium salt to the aniline derivatives under mild catalytic conditions.

  开发了一种通过C–H活化对乙酰苯胺和芳香族脲衍生物进行邻位烷基化的新方法。烷基二苯并噻吩鎓盐被认为是钯催化的C–H活化反应的新试剂，该反应能够在温和的催化条件下将甲基和其他烷基从salt盐转移至苯胺衍生物。
• [EN] BENZIMIDAZOLE DERIVATIVES AS SELECTIVE PROTEINE KINASE INHIBITORS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE À UTILISER EN TANT QU'INHIBITEURS SÉLECTIFS DE PROTÉINE KINASE
  申请人：AB SCIENCE

  公开号：WO2014202763A1

  公开（公告）日：2014-12-24

  The present invention relates to compounds of formula (I) or pharmaceutically acceptable salts thereof. Wherein n, R1, R2, R3, R4, R5, A, Q and X are as defined in the description. These compounds selectively modulate, regulate, and/or inhibit signal transduction mediated by certain native and/or mutant proteine kinases implicated in a variety of human and animal diseases such as cell proliferative, metabolic, allergic, and degenerative disorders. More particularly, these compounds are potent and selective native and/or mutant c-kit inhibitors.

  本发明涉及式(I)的化合物或其药用可接受的盐。其中n、R1、R2、R3、R4、R5、A、Q和X如描述中所定义。这些化合物选择性地调节、调控和/或抑制信号传导，该信号传导由涉及多种人类和动物疾病的某些天然和/或突变的蛋白激酶介导，如细胞增殖、代谢、过敏和退行性疾病。更具体地说，这些化合物是有效且选择性的天然和/或突变的c-kit抑制剂。