4-(3,5-双(三氟甲基)-1H-吡唑-1-基)-苯胺 | 123066-64-8

• 物质功能分类: 生物化工 - 生化试剂 - 激动剂抑制剂
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-(3,5-双(三氟甲基)-1H-吡唑-1-基)-苯胺
• 中文别名: 4-(3,5-双(三氟甲基)-1H-吡唑-1-基)苯胺
• 英文名称: 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl] aniline
• 英文别名: 4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine；4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
• CAS: 123066-64-8
• 化学式: C₁₁H₇F₆N₃
• 分子量: 295.187
• InChiKey: XOXBUERZFCPKDR-UHFFFAOYSA-N

物化性质

• 熔点：
  140-142 °C
• 沸点：
  298.4±40.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)
• 溶解度：
  二甲基亚砜：≥ 52 mg/mL（176.16 mM）

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  8

安全信息

• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-(3,5-Bis(trifluoromethyl)-1h-pyrazol-1-yl)phenylamine
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-(3,5-Bis(trifluoromethyl)-1h-pyrazol-1-yl)phenylamine
CAS number: 123066-64-8

---

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: C11H7F6N3
Molecular weight: 295.2

---

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.

---

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

制备方法与用途

生物活性方面，CRAC intermediate 2是从专利 WO 2013059666A1 中摘取的一种用于 CRAC 系列抑制剂合成的中间体。

反应信息

• 作为反应物：
  描述：

  4-(3,5-双(三氟甲基)-1H-吡唑-1-基)-苯胺 在 盐酸 、 copper diacetate 、 sodium ascorbate 、 sodium nitrite 、 三[(1-苄基-1H-1,2,3-三唑-4-基)甲基]胺 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.17h， 生成 4-(1-(4-(3,5-Bis-(trifluoromethyl)-1H-pyrazol-1-yl)-phenyl)-1H-1,2,3-triazol-4-yl)-anilin
  参考文献：
  名称：

  吡唑类，一类新型的储库钙输入调节剂：急性胰腺炎的发现，生物学分析和体内概念验证功效

  摘要：

  近年来，介导储库操纵性钙进入（SOCE，即细胞感知内质网腔内钙减少并诱导钙穿过质膜进入的能力）的通道与许多疾病有关，其范围从急性胰腺炎的免疫疾病已被认为是可治疗的目标。在目前的贡献中，我们利用点击化学方法合成了一类SOCE调节剂，其中表征到目前为止所描述的大多数抑制剂的芳基酰胺亚结构被1,4-二取代的1,2,3-三唑环取代。在该系列中，已鉴定出SOCE的抑制剂，并且证明了最佳化合物在急性胰腺炎的动物模型中有效，该疾病以SOCE的过度激活为特征。惊人地

  DOI：

  10.1021/acs.jmedchem.8b01512
• 作为产物：
  描述：

  六氟乙酰丙酮