4-(4-氨基-2-三氟甲基苯基)-哌嗪-1-羧酸叔丁酯 | 193902-87-3

• 物质功能分类: 医药中间体 - 杂环化合物 - 哌嗪类化合物
• 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: 4-(4-氨基-2-三氟甲基苯基)-哌嗪-1-羧酸叔丁酯
• 中文别名: 4-(4-氨基-2-三氟甲基-苯基)-哌嗪-1-甲酸叔丁基酯；4-(4-氨基-2-三氟甲基苯基)哌嗪-1-羧酸叔丁酯；4-(4-氨基-2-三氟甲基-苯基)-哌嗪-1-甲酸 叔丁基 酯
• 英文名称: tert-butyl 4-(4-amino-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(4-amino-2-(trifluoromethyl)phenyl)piperazin-1-carboxylate；1-Boc-4-(4-Amino-2-trifluoromethylphenyl)piperazine；tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• CAS: 193902-87-3
• 化学式: C₁₆H₂₂F₃N₃O₂
• 分子量: 345.365
• InChiKey: PYQPVPBYELLURV-UHFFFAOYSA-N

物化性质

• 沸点：
  446.5±45.0 °C(Predicted)
• 密度：
  1.252±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.8
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Amino-2-(4-BOC-piperazino)benzotrifluoride
Synonyms: 4-(4-Amino-2-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

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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: 5-Amino-2-(4-BOC-piperazino)benzotrifluoride
CAS number: 193902-87-3

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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, refrigerated.
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: C16H22F3N3O2
Molecular weight: 345.4

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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：

  4-(4-氨基-2-三氟甲基苯基)-哌嗪-1-羧酸叔丁酯 在 manganese(IV) oxide 、 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 乙醇 、 二氯甲烷 、 叔丁醇 为溶剂， 反应 45.0h， 生成 tert-butyl 4-(4-(6-chloro-3-formyl-1,5-naphthyridin-4-ylamino)-2-(trifluoromethyl)phenyl)piperazin-1-carboxylate
  参考文献：
  名称：

  THREE-RING PI3K AND/OR MTOR INHIBITOR

  摘要：

  公开号：

  EP2781520B1
• 作为产物：
  描述：

  tert-butyl 4-(4-nitro-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate 在 铁粉 、 氯化铵 作用下， 以 甲醇 、 水 为溶剂， 生成 4-(4-氨基-2-三氟甲基苯基)-哌嗪-1-羧酸叔丁酯
  参考文献：
  名称：

  新型和选择性二酰胺神经肽Y Y2受体拮抗剂的鉴定和优化

  摘要：

  描述了一种从高通量筛选中鉴定出的新型小分子NPY Y2拮抗剂（3）。还描述了基于该分子的后续SAR研究和优化程序，从而确定了有效的和可溶性的吡啶基类似物36。

  DOI：

  10.1016/j.bmcl.2009.06.035

文献信息

• [EN] BICYCLIC CARBOXAMIDE INHIBITORS OF KINASES<br/>[FR] INHIBITEURS DE KINASES À BASE DE CARBOXAMIDES BICYCLIQUES
  申请人：ABBOTT LAB

  公开号：WO2012097684A1

  公开（公告）日：2012-07-26

  Compounds of formula (I) or pharmaceutical acceptable salts are provided, wherein X1~X5, R1~R3, A, B, Z and n are defined in the description. And compositions containing said compounds, and the uses for inhibitors of kinases such as ALK, and the uses for treating cancer thereof are provided.

  提供了式（I）的化合物或药用可接受的盐，其中X1~X5，R1~R3，A，B，Z和n在描述中有定义。还提供了含有这些化合物的组合物，以及用于抑制激酶如ALK的用途，以及用于治疗癌症的用途。
• Pyridonaphthyridine PI3K/MTOR Dual Inhibitors and Preparation and Use Thereof
  申请人：Wu Frank

  公开号：US20140093505A1

  公开（公告）日：2014-04-03

  The present invention relates to a pyridonaphthyridine compound as represented by general formula (I), which has a dual PI3K and mTOR inhibition effect, and its pharmaceutically acceptable salt, stereoisomer and deuteride thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and X are as defined in the specification; the present invention also relates to a method for preparing said compound, a pharmaceutical composition and a pharmaceutical formulation containing said compound, and uses of said compound in treating and/or preventing a proliferative disease and in the manufacture of a medicament for treating and/or preventing a proliferative disease.

  本发明涉及一种由通式（I）表示的吡啶萘啉化合物，其具有双重PI3K和mTOR抑制作用，以及其药学上可接受的盐、立体异构体和氘代物，其中R1、R2、R3、R4、R5、R6、R7和X如规范中所定义；本发明还涉及一种制备所述化合物的方法，含有所述化合物的药物组合物和药物配方，以及所述化合物在治疗和/或预防增殖性疾病以及制造用于治疗和/或预防增殖性疾病的药物的用途。
• Acid-Promoted Cascade Reaction of<i>N</i>-(4-Chloroquinolin-3-yl)carbamates with Amines: One-Pot Assembly of Imidazo[4,5-<i>c</i>]quinolin-2-ones
  作者：Xiao Lu、Myunghoon Kim、Meghan J. Orr、Hao Li、Wenwei Huang

  DOI：10.1002/ejoc.201701772

  日期：2018.4.9

  amination/intramolecular cyclization reaction sequence. In combination with subsequent Suzuki coupling, this three-component telescopic procedure provides rapid access to various bioactive imidazo[4,5-c]quinolin-2-one derivatives.

  描述了 4-氯喹啉-3-基氨基甲酸酯与胺的酸促进级联反应。该方法通过分子间胺化/分子内环化反应序列形成两个新的CN键。与随后的 Suzuki 耦合相结合，这种三组件伸缩程序提供了对各种生物活性咪唑并 [4,5-c] quinolin-2-one 衍生物的快速访问。
• [EN] HETEROCYCLIC COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE KINASE
  申请人：NUVATION BIO INC

  公开号：WO2021003314A1

  公开（公告）日：2021-01-07

  Heterocyclic compounds as CDK4 or CDK6 or other CDK inhibitors are provided. The compounds may find use as therapeutic agents for the treatment of diseases and may find particular use in oncology.

  提供异环化合物作为CDK4或CDK6或其他CDK抑制剂。这些化合物可能作为治疗疾病的治疗剂，特别是在肿瘤学方面可能具有特殊用途。
• TRICYCLIC INHIBITORS OF KINASES
  申请人：Tong Yunsong

  公开号：US20120220572A1

  公开（公告）日：2012-08-30

  The present invention relates to compounds of formula (I) or pharmaceutical acceptable salts, wherein X, Y, Z, R 3 and R 4 are defined in the description. The present invention relates also to compositions containing said compounds which are useful for inhibiting kinases such as wee-1 and methods of treating diseases such as cancer.

  本发明涉及式(I)的化合物或药用可接受的盐，其中X、Y、Z、R3和R4在描述中有定义。本发明还涉及含有上述化合物的组合物，用于抑制wee-1等激酶，并治疗癌症等疾病的方法。