2-氯-3-氟苯胺 | 21397-08-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯胺系列
• 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-氯-3-氟苯胺
• 英文名称: 2-chloro-3-fluoroaniline
• 英文别名: 3-fluoro-2-chloroaniline
• CAS: 21397-08-0
• 化学式: C₆H₅ClFN
• mdl: MFCD03407961
• 分子量: 145.564
• InChiKey: FJKIADFDXOCBRV-UHFFFAOYSA-N

物化性质

• 沸点：
  210.3±20.0 °C(Predicted)
• 密度：
  1.349±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  9
• 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：
  26
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn,Xi,T
• 安全说明：
  S36/37/39,S45
• 危险类别码：
  R23/24/25
• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  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: 2-Chloro-3-fluoroaniline
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: 2-Chloro-3-fluoroaniline
CAS number: 21397-08-0

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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: C6H5ClFN
Molecular weight: 145.6

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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

制备方法与用途

用途

2,3-二氟硝基苯可通过氯代3-氟硝基苯制得2-氯-3-氟硝基苯，再经过还原反应得到2-氯-3-氟苯胺。常用的还原剂包括氯化锡和铁粉。

反应信息

• 作为反应物：
  描述：

  2-氯-3-氟苯胺 在 三乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 7-fluoro-2-(methylthio)benzo[d]thiazole
  参考文献：
  名称：

  Development of Novel Rhodacyanine-Based Heat Shock Protein 70 Inhibitors

  摘要：

  背景：越来越多的证据表明，在人类乳腺肿瘤中过度表达的Hsp70在乳腺癌的肿瘤发生和进展以及其侵袭性表型中发挥作用。Hsp70构成了治疗该疾病的潜在治疗靶点。 方法：我们开发了一系列基于罗达氰基的Hsp70抑制剂，代表物为化合物1和6，其中现有Hsp70抑制剂（例如JG-40和JG-98）的阳离子吡啶-1-ium或噻唑-3-ium环被相应的苯并N-杂环取代。 结果：多条证据表明，这些苯并融合衍生物可能部分通过靶向Hsp70发挥其抗肿瘤活性。这些假定的抑制剂对乳腺癌细胞显示出不同的抗增殖效力（IC50低至0.25μM），而对非肿瘤性MCF-10A乳腺上皮细胞的IC50≥5μM。这与相应的Hsp70表达水平相关。通过蛋白质重折叠实验，我们确认这些药物有效地抑制了Hsp70的分子伴侣活性。此外，这些抑制剂有效地抑制了Hsp70的已知致癌客体蛋白，包括FoxM1、HuR和Akt的表达，这与它们的抗增殖效力相一致。支持Hsp70在调节蛋白质重折叠中的已知作用，这些衍生物诱导了自噬，表现为LC3B-I向LC3B-II的转化。值得注意的是，这些假定的Hsp70抑制剂不会引起Hsp90表达的补偿性升高，与先前报道的Hsp90抑制剂对Hsp70上调的效应形成对比。 结论：与化合物1和6显示出改善的微粒体稳定性的发现一起，这些结果表明这些假定的Hsp70抑制剂在促进癌症治疗新策略方面具有转化潜力。然而，这些苯并融合罗达氰是否作用于激酶或其他靶点仍不清楚，目前正在进行研究。

  DOI：

  10.2174/0929867328666210203204254
• 作为产物：
  描述：

  二硝基苯胺 在 盐酸 、 tin(ll) chloride 作用下， 生成 2-氯-3-氟苯胺
  参考文献：
  名称：

  一些芳香族氟化合物。

  摘要：

  DOI：

  10.1021/jm00301a063

文献信息

• PYRIMIDINE-FUSED CYCLIC COMPOUND, PREPARATION METHOD THEREFOR AND APPLICATION THEREOF
  申请人：SHANGHAI BLUERAY BIOPHARMA CO., LTD.

  公开号：US20210053989A1

  公开（公告）日：2021-02-25

  Disclosed in the present disclosure are a pyrimidine-fused cyclic compound or a pharmaceutically acceptable salt, hydrate, prodrug, stereoisomer, solvate or isotope labeled compound thereof. Also provided in the present disclosure are a preparation method for the compound, a composition comprising the compound and a use of the compound for the preparation of a medicament for the prevention and/or treatment of a disease or condition associated with abnormal SHP2 activity.

  本公开涉及一种嘧啶融合的环状化合物或其药用可接受的盐、水合物、前药、立体异构体、溶剂合物或同位素标记化合物。本公开还提供了该化合物的制备方法、包含该化合物的组合物以及该化合物用于制备与异常SHP2活性相关的疾病或病况的药物的用途。
• 5-Membered heterocyclic compound
  申请人：Nishida Haruyuki

  公开号：US20090156642A1

  公开（公告）日：2009-06-18

  The present invention provides 5-membered heterocycle compounds represented by the following general formula (I): The present compounds have a superior acid secretion inhibitory effect, and shows an antiulcer activity and the like.

  本发明提供了以下通式(I)表示的5元杂环化合物： 本化合物具有优异的抑制胃酸分泌效果，并显示出抗溃疡活性等。
• NH4I-promoted N-acylation of amines via the transamidation of DMF and DMA under metal-free conditions
  作者：Jiahui Chen、Jing Jia、Ziyi Guo、Jitan Zhang、Meihua Xie

  DOI：10.1016/j.tetlet.2019.04.040

  日期：2019.5

  An unprecedented NH4I-promoted N-formylation and N-acetylization of various amines with dimethylformamide (DMF) and dimethylacetamide (DMA) has been developed. This protocol shows broad substrate scope for aromatic, aliphatic, and heterocyclic amines, which provides a metal-free strategy for N-acylation featuring mild reaction conditions, as well as inexpensive and readily available starting materials

  已经开发出前所未有的NH 4 I促进的各种胺与二甲基甲酰胺（DMF）和二甲基乙酰胺（DMA）的N-甲酰化和N-乙酰化。该方案显示了芳香族，脂肪族和杂环胺的广泛底物范围，从而为温和的反应条件以及廉价且易于获得的起始原料提供了无金属的N酰化策略。
• Alkynyl compounds as non nucleoside reverse transcriptase inhibitors
  申请人：Bonneau Pierre

  公开号：US20060069261A1

  公开（公告）日：2006-03-30

  Inhibitors of HIV reverse transcriptase which are useful for the treatment of HIV infection. Exemplars of the invention are compounds of the formula wherein the substituents are as defined in the following table. R 1 R 2 R 4 R 5 R 8a F CF 3 Me H —OH F CF 3 Cl H —OH F CF 3 Me H —O—CH 2 CO 2 H Cl CN Cl H —OH

  HIV逆转录酶抑制剂，用于治疗HIV感染。发明的示例是以下公式化合物，其中取代基如下表所定义。 R1 R2 R4 R5 R8a F CF3 Me H —OH F CF3 Cl H —OH F CF3 Me H —O—CH2CO2H Cl CN Cl H —OH
• [EN] SULFONIMIDAMIDE COMPOUNDS AS NLRP3 MODULATORS<br/>[FR] COMPOSÉS DE SULFONIMIDAMIDE EN TANT QUE MODULATEURS DE NLRP3
  申请人：GENENTECH INC

  公开号：WO2021150574A1

  公开（公告）日：2021-07-29

  Described herein are compounds of Formula (I), Formula (I-A), and Formula (I-B), solvates thereof, tautomers thereof, and pharmaceutically acceptable salts of the foregoing, Further described herein are methods of inhibiting NLRP3 using said compounds, and methods of and compositions useful in treating NLRP3-dependent disorders.

  本文描述了式(I)、式(I-A)和式(I-B)的化合物，以及它们的溶剂化物、互变异构体和上述化合物的药用可接受盐，此外，本文还描述了使用这些化合物抑制NLRP3的方法，以及用于治疗NLRP3依赖性疾病的方法和组合物。