1-叔丁氧基羰基-4-(2-硝基苯基)哌嗪 | 170017-73-9

• 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-叔丁氧基羰基-4-(2-硝基苯基)哌嗪
• 中文别名: 1-BOC-4-(2-硝基苯基)哌嗪
• 英文名称: tert-butyl 4-(2-nitrophenyl)piperazine-1-carboxylate
• 英文别名: 4-(2-nitrophenyl)piperazine-1-carboxylic acid tert-butyl ester；1-[1,1-Dimethylethoxycarbonyl]-4-(2-nitrophenyl)piperazine；1-Boc-4-(2-nitrophenyl)piperazine
• CAS: 170017-73-9
• 化学式: C₁₅H₂₁N₃O₄
• mdl: MFCD08275017
• 分子量: 307.349
• InChiKey: GTGIZVUOLBRDAO-UHFFFAOYSA-N

物化性质

• 沸点：
  436.5±40.0 °C(Predicted)
• 密度：
  1.220±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.533
• 拓扑面积：
  78.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P264,P280,P302+P352,P305+P351+P338,P332+P313,P337+P313,P362
• 危险性描述：
  H315,H319
• 储存条件：
  室温且干燥环境中使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Boc-4-(2-nitrophenyl)piperazine
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: 1-Boc-4-(2-nitrophenyl)piperazine
CAS number: 170017-73-9

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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: C15H21N3O4
Molecular weight: 307.3

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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.

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  1-(2-硝基苯基)哌嗪	1-(2-nitrophenyl)piperazine	59084-06-9	C10H13N3O2	207.232

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	4-(2-nitrophenyl)piperazine-1-carbaldehyde	186387-13-3	C11H13N3O3	235.243
  1-乙酰基-4-(2-硝基-苯基)-哌嗪	1-(4-(2-nitrophenyl)piperazin-1-yl)ethanone	100138-76-9	C12H15N3O3	249.269
  1-Boc-4-(2-氨基苯基)哌嗪	tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate	170017-74-0	C15H23N3O2	277.367
  ——	4-(2-nitrophenyl)piperazine-1-carboxamide	——	C11H14N4O3	250.257
  ——	2,2-dimethyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one	——	C15H21N3O3	291.35
  1-(2-硝基苯基)哌嗪	1-(2-nitrophenyl)piperazine	59084-06-9	C10H13N3O2	207.232
  ——	Tert-butyl 4-[2-[(2-methoxyacetyl)amino]phenyl]piperazine-1-carboxylate	1000894-49-4	C18H27N3O4	349.43
  ——	1-Boc-4-[2-(3,3-Dimethyl-ureido)-phenyl]-piperazine	444582-16-5	C18H28N4O3	348.445
  ——	1-tert-butoxycarbonyl-4-(2-((methylsulfonyl)amino)phenyl)piperazine	444582-15-4	C16H25N3O4S	355.458
  4-(2-溴苯基)哌嗪-1-羧酸叔丁酯	tert-butyl 4-(2-bromophenyl)piperazine-1-carboxylate	494773-35-2	C15H21BrN2O2	341.248

反应信息

• 作为反应物：
  描述：

  1-叔丁氧基羰基-4-(2-硝基苯基)哌嗪 在 三乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 48.0h， 生成 1-乙酰基-4-(2-硝基-苯基)-哌嗪
  参考文献：
  名称：

  具有抗疟原虫活性的新型2-苯氧基苯甲酰胺的合成及构效关系

  摘要：

  来自疟疾风险药物盒项目的 2-苯氧基苯甲酰胺1已显示出针对不同恶性疟原虫菌株的多阶段活性。它是通过逆合成方法成功合成的。随后，制备了 21 种新衍生物并测试了它们对恶性疟原虫NF54 菌株血液阶段的体外活性. 揭示了对结构-活性关系的一些见解。化合物的抗疟原虫活性和细胞毒性在很大程度上取决于苯胺基部分结构的取代模式以及取代基的大小。二芳基醚部分结构对活性有进一步影响。此外，计算了几个物理化学和药代动力学参数（log P、log D 7 . 4和配体效率）或通过实验确定（被动渗透性和 CYP3A4 抑制）。的叔丁基-4- {4- [2-（4-氟苯氧基）-3-（三氟甲基）苯甲酰氨基]苯基}哌嗪-1-羧酸叔丁酯具有针对高抗疟原虫活性的恶性疟原虫NF54（Pf的NF54 IC 50= 0.2690 µM) 和非常低的细胞毒性（L-6 细胞 IC 50 = 124.0 µM），从而获得了 460 的

  DOI：

  10.3390/ph14111109
• 作为产物：
  描述：

  1-氟-2-硝基苯 在 碳酸氢钠 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 32.0h， 生成 1-叔丁氧基羰基-4-(2-硝基苯基)哌嗪
  参考文献：
  名称：

  PYRROLE mTORC INHIBITORS AND USES THEREOF

  摘要：

  本发明提供了化合物、其组合物以及使用这些化合物的方法。

  公开号：

  US20190389843A1

文献信息

• [EN] PYRROLE mTORC INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS PYRROLES DE MTORC ET LEURS UTILISATIONS
  申请人：NAVITOR PHARM INC

  公开号：WO2018089493A1

  公开（公告）日：2018-05-17

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• PHENYL AMINO PIPERIDINE mTORC INHIBITORS AND USES THEREOF
  申请人：Navitor Pharmaceuticals, Inc.

  公开号：US20180127370A1

  公开（公告）日：2018-05-10

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用它们的方法。
• Anti-aids piperazines
  申请人：The Upjohn Company

  公开号：US05489593A1

  公开（公告）日：1996-02-06

  The present invention includes diaromatic substituted heterocyclic compounds (III) ##STR1## which are useful in treating individuals infected with the HIV virus. The invention includes certain previously generically disclosed anti-AIDS piperazinyl compounds (V) and a method of treating HIV infected individuals with the indoles of formula (V) and the anti-AIDS amines (X).

  本发明包括二芳基取代的杂环化合物（III）##STR1##，其可用于治疗感染HIV病毒的个体。本发明还包括某些先前一般性披露的抗艾滋病哌嗪基化合物（V）以及一种使用吲哚类化合物（V）和抗艾滋病胺类（X）治疗HIV感染个体的方法。
• Substituted piperazines and methods of use
  申请人：——

  公开号：US20030220324A1

  公开（公告）日：2003-11-27

  Selected substituted piperazine compounds are effective for prophylaxis and treatment of diseases, such as obesity and the like. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving activation of the melanocortin receptor. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  选择的替代哌嗪化合物对于预防和治疗疾病，如肥胖等，具有有效性。该发明涵盖了新型化合物、类似物、前药和其药用盐，以及用于预防和治疗涉及黑素皮质素受体激活的疾病和其他疾病或病症的药物组合物和方法。该发明还涉及制备这类化合物的方法，以及在这些过程中有用的中间体。
• [EN] PHENYL mTORC INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE MTORC PHÉNYLE ET LEURS UTILISATIONS
  申请人：NAVITOR PHARM INC

  公开号：WO2018089433A1

  公开（公告）日：2018-05-17

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用相同的方法。