1-(6-三氟甲基-2-吡啶)哌嗪 | 127561-18-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 1-(6-三氟甲基-2-吡啶)哌嗪
• 中文别名: 1-[6-(三氟甲基)吡啶-2-基]哌嗪
• 英文名称: 1-(6-(trifluoromethyl)pyridin-2-yl)piperazine
• 英文别名: 1-[6-(trifluoromethyl)-2-pyridinyl]-piperazine；1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine
• CAS: 127561-18-6
• 化学式: C₁₀H₁₂F₃N₃
• 分子量: 231.221
• InChiKey: IAOMYUZAXMFANI-UHFFFAOYSA-N

物化性质

• 沸点：
  102 °C
• 密度：
  1.253±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  28.2
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  C
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Piperazino-6-(trifluoromethyl)pyridine
Synonyms: 1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine

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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-Piperazino-6-(trifluoromethyl)pyridine
CAS number: 127561-18-6

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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: C10H12F3N3
Molecular weight: 231.2

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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：

  1-(6-三氟甲基-2-吡啶)哌嗪 在 AISF 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以76%的产率得到4-(6-(trifluoromethyl)pyridin-2-yl)piperazine-1-sulfonyl fluoride
  参考文献：
  名称：

  用Ca（NTf2）2进行SuFEx活化：从S（VI）氟化物中获取磺酰胺，氨基磺酸盐和磺酰胺的统一策略。

  摘要：

  描述了用三氟甲磺酸钙和DABCO活化胺磺酰氟，氟硫酸盐和磺酰氟的方法，用于胺与SuFEx。在室温和温和条件下，将反应物应用于各种不同的磺酰胺，氨基磺酸盐和磺酰胺。此外，我们强调了这种向平行药物化学的转化，以生成各种基于氮的S（VI）化合物。

  DOI：

  10.1021/acs.orglett.0c01397
• 作为产物：
  描述：

  tert-butyl 4-(6-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以98%的产率得到1-(6-三氟甲基-2-吡啶)哌嗪
  参考文献：
  名称：

  具有混合结构的新型苯甘氨酰胺衍生物可作为新型广谱抗惊厥药的候选者

  摘要：

  在本研究中，应用集中的组合化学方法将众所周知的 TRPV1 拮抗剂的结构片段与我们小组先前发现的强效抗惊厥先导化合物KA-104合并。因此，在体内和体外试验中设计、合成和表征了一系列 22 种原始化合物。获得的化合物在最大电击 (MES) 测试和 6 Hz 癫痫模型（使用 32 和 44 mA 电流强度）中显示出强大的体内抗癫痫活性。最有效的化合物53和60显示出以下药理学特征：ED 50 = 89.7 mg/kg (MES)、ED 50 = 29.9 mg/kg (6 Hz, 32 mA)、ED 50= 68.0 mg/kg (6 Hz, 44 mA), ED 50 = 73.6 mg/kg (MES), ED 50 = 24.6 mg/kg (6 Hz, 32 mA), ED 50 = 56.3 mg/kg (6赫兹，44毫安），分别。此外，53和60对iv PTZ 癫痫发作阈值有效，

  DOI：

  10.3390/cells11121862

文献信息

• 3-Aminocyclopentanecarboxamides as modulators of chemokine receptors
  申请人：Xue Chu-Biao

  公开号：US20060004018A1

  公开（公告）日：2006-01-05

  The present invention is directed to compounds of Formula I: which are modulators of chemokine receptors. The compounds of the invention, and compositions thereof, are useful in the treatment of diseases related to chemokine receptor expression and/or activity.

  本发明涉及以下式的化合物： 这些化合物是趋化因子受体的调节剂。本发明的化合物及其组合物在治疗与趋化因子受体表达和/或活性相关的疾病方面是有用的。
• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• Substituted uracil derivatives as potent inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)
  作者：Henning Steinhagen、Michael Gerisch、Joachim Mittendorf、Karl-Heinz Schlemmer、Barbara Albrecht

  DOI：10.1016/s0960-894x(02)00602-9

  日期：2002.11

  A new class of PARP-1 inhibitors, namely substituted fused uracil derivatives were synthesised. Starting from a derivative with an IC(50)=2microM the chemical optimisation program led to compounds with more than a 100-fold increase in potency (IC(50)<20nM). Additionally, physicochemical and pharmacokinetic properties were evaluated. It could be shown that compounds bearing a piperazine or phenyl substituted

  合成了一类新的PARP-1抑制剂，即取代的稠合尿嘧啶衍生物。从IC（50）= 2microM的衍生物开始，化学优化程序导致化合物的效力增加了100倍以上（IC（50）<20nM）。另外，评估了理化和药代动力学性质。可以证明带有哌嗪或苯基取代的βAla-Gly侧链的化合物表现出最佳的整体性能。
• 芳杂乙酰胺类衍生物及其制备和应用
  申请人：杭州维坦医药科技有限公司

  公开号：CN110357833B

  公开（公告）日：2022-05-24

  本发明提供一种芳杂乙酰胺类衍生物及其制备和应用，所述衍生物包括其药学上可接受的盐和/或溶剂合物。本发明经实验证实，所述的芳杂乙酰胺类衍生物能够特异性结合并抑制或降低瞬时受体电位锚蛋白1(TRPA1)的活性，可应用于治疗由TRPA1介导的疾病。本发明提供的抑制剂还包括该化合物的药物组合物,以及用于制备此类化合物的方法。所述衍生物通式为：
• Tetrahydrobenzindole compounds
  申请人：Meiji Seika Kaisha, Ltd.

  公开号：US06355642B1

  公开（公告）日：2002-03-12

  A compound of formula (I) for use in the treatment or prevention of mental diseases A is N, CH, C having a double bond or CR5; each of B and Z is independently N, CH or CR1, with the proviso that A is N when B and/or Z is N; R1, R2, R3, R4 and R5 and n are as defined in the specification.

  一种具有式（I）的化合物，用于治疗或预防精神疾病 其中，A为N、CH、C具有双键或CR5；B和Z中的每一个独立地为N、CH或CR1，但A为N时，B和/或Z为N；R1、R2、R3、R4和R5以及n的定义如规范中所述。