2-甲砜基-4-氟苯胺 | 1197193-21-7

• 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-甲砜基-4-氟苯胺
• 中文别名: 4-氟-2-(甲基磺酰基)苯胺
• 英文名称: 2-methylsulfonyl-4-fluoroaniline
• 英文别名: 4-fluoro-2-(methylsulfonyl)aniline；4-fluoro-2-methylsulfonylaniline
• CAS: 1197193-21-7
• 化学式: C₇H₈FNO₂S
• 分子量: 189.21
• InChiKey: LKNIYDMDXQVUQA-UHFFFAOYSA-N

物化性质

• 沸点：
  386.4±42.0 °C(Predicted)
• 密度：
  1.374±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2921420090
• 危险性防范说明：
  P264,P270,P301+P312,P330
• 危险性描述：
  H302,H315,H320,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Fluoro-2-(methylsulfonyl)aniline
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Fluoro-2-(methylsulfonyl)aniline
CAS number: 1197193-21-7

---

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.

---

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.
Store in closed vessels.
Storage:

---

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
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H8FNO2S
Molecular weight: 189.2

---

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, sulfur oxides.

---

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：

  2-甲砜基-4-氟苯胺 在 aluminum (III) chloride 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三氟甲磺酸 、 bis(pyridine)iodonium(I) tetrafluoroborate 、 potassium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Diazine Indole Acetic Acids as Potent, Selective, and Orally Bioavailable Antagonists of Chemoattractant Receptor Homologous Molecule Expressed on Th2 Cells (CRTH2) for the Treatment of Allergic Inflammatory Diseases

  摘要：

  New classes of CRTH2 antagonists, the pyridazine linker containing indole acetic acids, are described. The initial hit 1 had good potency but poor permeability, metabolic stability, and PK. Initial optimization led to compounds of type 2 with low oxidative metabolism but poor oral bioavailability. Poor permeability was identified as a liability for these compounds. Addition of a linker between the indole and diazine moieties afforded a series with good potency, low rates of metabolism, moderate permeability, and good oral bioavailability in rodents, 32 was identified as the development track candidate. It was potent in cell based, binding, and whole blood assays and exhibited good PK profile. It was efficacious in mouse models of contact hypersensitivity (1 mg/kg b.i.d.) and house dust (20 mg/kg q.d.) when dosed orally. In sheep asthma, administration at 1 mg/kg iv completely blocked the LAR and AHR and attenuated the EAR phase.

  DOI：

  10.1021/jm300007n
• 作为产物：
  描述：

  4-fluoro-2-(methylthio)aniline 在 sodium tungstate 、 溶剂黄146 、 双氧水 作用下， 反应 0.25h， 以30.97%的产率得到2-甲砜基-4-氟苯胺
  参考文献：
  名称：

  [EN] TYK2 INHIBITORS AND USES THEREOF
  [FR] INHIBITEURS DE TYK2 ET LEURS UTILISATIONS

  摘要：

  本发明提供了化合物、其组合物以及使用这些化合物来抑制TYK2并治疗TYK2介导的疾病的方法。

  公开号：

  WO2018075937A1

文献信息

• 一种4-氟取代芳基胺类化合物及其合成方法
  申请人：江苏笃行致远新材料科技有限公司

  公开号：CN113416139B

  公开（公告）日：2022-06-03

  本发明公开了一种4‑氟取代芳基胺类化合物的合成方法，包括以下步骤：1)以酰基保护的苯基羟胺为底物，在极性溶剂中，以磺酰氟为氟源，在碱性条件下生成4‑氟取代苯胺类化合物；2)在稀酸性条件下或者Pd催化氢化进行脱保护基团，得到所述4‑氟取代芳基胺类化合物。本发明合成的4‑氟取代的苯胺类化合物，由于氟原子引入极大程度上增加其亲脂性，因此能广泛用于含氟药物、农药以及染料中间体的制备；同时，本发明采用的原料均为工业化产品，价廉易得，具有市售；通过本发明制得的4‑氟芳基苯胺收率高，能够以大于90％的收率得到纯度≥99％的产物；本发明操作简单，成本低廉的工艺十分适用于工业化，能够广泛推广使用。
• TYK2 inhibitors and uses thereof
  申请人：Nimbus Lakshmi, Inc.

  公开号：US10647713B2

  公开（公告）日：2020-05-12

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.

  本发明提供了用于抑制 TYK2 和治疗 TYK2 介导的疾病的化合物、其组合物和使用方法。
• HYDROXYNAPHTHYRIDINONE CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS
  申请人：Merck & Co., Inc.

  公开号：EP1467970B1

  公开（公告）日：2007-08-22
• TYK2 INHIBITORS AND USES THEREOF
  申请人：Nimbus Lakshmi, Inc.

  公开号：US20180134700A1

  公开（公告）日：2018-05-17

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of TYK2, and the treatment of TYK2-mediated disorders.