1-(3-硝基苯基磺酰基)哌啶 | 91619-31-7

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 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: 1-(3-硝基苯基磺酰基)哌啶
• 中文别名: 1-(3-硝基苯基磺酰)哌啶
• 英文名称: 1-((3-nitrophenyl)sulfonyl)piperidine
• 英文别名: 1-(3-nitrobenzenesulfonyl)piperidine；1-(3-nitrophenylsulfonyl)piperidine；1-(3-nitro-benzenesulfonyl)-piperidine；1-(3-Nitro-benzolsulfonyl)-piperidin；3-Nitro-benzolsulfonsaeure-piperidid；1-(3-nitrophenyl)sulfonylpiperidine
• CAS: 91619-31-7
• 化学式: C₁₁H₁₄N₂O₄S
• mdl: MFCD00625662
• 分子量: 270.309
• InChiKey: BZBNTCYTNHCSJU-UHFFFAOYSA-N

物化性质

• 熔点：
  124 °C(Solv: ethanol (64-17-5))
• 沸点：
  429.1±47.0 °C(Predicted)
• 密度：
  1.374±0.06 g/cm3(Predicted)
• 溶解度：
  37.5 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
1-(3-Nitrophenylsulfonyl)piperidine
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P302+P352: IF ON SKIN: Wash with soap and water
P321: Specific treatment (see on this label)
P405: Store locked up

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Section 3. Composition/information on ingredients.
1-(3-Nitrophenylsulfonyl)piperidine
Ingredient name:
CAS number: 91619-31-7

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H14N2O4S
Molecular weight: 270.3

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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, sulfur 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

反应信息

• 作为反应物：
  描述：

  1-(3-硝基苯基磺酰基)哌啶 在 铁粉 、 iron(II) sulfate 作用下， 以 水 为溶剂， 以60%的产率得到3-哌啶磺酰苯胺
  参考文献：
  名称：

  含唑磺胺类药物的合成及抗念珠菌活性

  摘要：

  已经合成了 25 种含有一个咪唑或三唑环，或两个咪唑或三唑环的苯磺酰胺，并作为抗念珠菌剂进行了评估。活性最强的化合物为 5c、6b、6c、6e 和 17b，根据临床分离株的不同，MIC 值为 4.55-24.39 mM。将咪唑与三唑衍生物进行比较并没有显示出对活性的明显影响。考虑到含有 N-苄基的化合物具有额外的芳环，它们也没有显示出明确的活性证据。二级磺胺类药物 5l、5m 和 5n 显示出与其亲脂性成正比的活性。N-芳基取代衍生物5j、5k、5l、5m、5n和6j的活性也与其亲脂性成正比。作为亲脂性改善的结果，卤化增强了活性。

  DOI：

  10.1002/ardp.200700125
• 作为产物：
  描述：

  哌啶 、 3-硝基苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以56%的产率得到1-(3-硝基苯基磺酰基)哌啶
  参考文献：
  名称：

  含唑磺胺类药物的合成及抗念珠菌活性

  摘要：

  已经合成了 25 种含有一个咪唑或三唑环，或两个咪唑或三唑环的苯磺酰胺，并作为抗念珠菌剂进行了评估。活性最强的化合物为 5c、6b、6c、6e 和 17b，根据临床分离株的不同，MIC 值为 4.55-24.39 mM。将咪唑与三唑衍生物进行比较并没有显示出对活性的明显影响。考虑到含有 N-苄基的化合物具有额外的芳环，它们也没有显示出明确的活性证据。二级磺胺类药物 5l、5m 和 5n 显示出与其亲脂性成正比的活性。N-芳基取代衍生物5j、5k、5l、5m、5n和6j的活性也与其亲脂性成正比。作为亲脂性改善的结果，卤化增强了活性。

  DOI：

  10.1002/ardp.200700125

文献信息

• Direct Synthesis of Sulfonamides and Activated Sulfonate Esters from Sulfonic Acids
  作者：Stephen Caddick、Jonathan D. Wilden、Duncan B. Judd

  DOI：10.1021/ja0397658

  日期：2004.2.1

  the direct coupling of sulfonic acid salts with amines and alcohols using the reagent triphenylphosphine ditriflate is described. A new reusable polymer-supported reagent for these transformations under heterogeneous conditions is also described. These methods provide a fundamentally new approach to making small molecules containing the sulfonamide functional group.

  描述了通过使用三苯基膦二三氟甲磺酸酯试剂直接偶联磺酸盐与胺和醇来制备磺酰胺和活化磺酸酯的通用新方法。还描述了一种新的可重复使用的聚合物支持的试剂，用于在异质条件下进行这些转化。这些方法为制备含有磺酰胺官能团的小分子提供了一种全新的方法。
• [EN] FLT3 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RÉCEPTEURS FLT3
  申请人：INSERM INST NAT DE LA SANTÉ ET DE LA RECH MÉDICALE

  公开号：WO2016016370A1

  公开（公告）日：2016-02-04

  The invention pertains to novel FLT3receptor antagonists of general formula (1). The compounds are useful for the treatment or the prevention of pain disorders, cancer and autoimmune diseases.

  该发明涉及一般式（1）的新型FLT3受体拮抗剂。这些化合物可用于治疗或预防疼痛疾病、癌症和自身免疫性疾病。
• Glucagon antagonists/inverse agonists
  申请人：——

  公开号：US20030220350A1

  公开（公告）日：2003-11-27

  A novel class of compounds, which act to antagonize the action of the glucagon hormone on the glucagon receptor. Owing to their antagonizing effect of the glucagon receptor the compounds may be suitable for the treatment and/or prevention of any glucagon-mediated conditions and diseases such as hyperglycemia, Type 1 diabetes, Type 2 diabetes and obesity.

  一种新型化合物，可以拮抗胰高血糖素对胰高血糖素受体的作用。由于它们对胰高血糖素受体的拮抗作用，这些化合物可能适用于治疗和/或预防任何胰高血糖素介导的疾病和病症，如高血糖、1型糖尿病、2型糖尿病和肥胖症。
• Glucagon Antagonists/Inverse Agonists
  申请人：Lau Jesper

  公开号：US20090143592A1

  公开（公告）日：2009-06-04

  A novel class of compounds, which act to antagonize the action of the glucagon hormone on the glucagon receptor. Owing to their antagonizing effect of the glucagon receptor the compounds may be suitable for the treatment and/or prevention of any glucagon-mediated conditions and diseases such as hyperglycemia, Type 1 diabetes, Type 2 diabetes and obesity.

  一种新型化合物，可拮抗胰高血糖素对胰高血糖素受体的作用。由于这些化合物对胰高血糖素受体的拮抗作用，这些化合物可能适用于治疗和/或预防任何胰高血糖素介导的疾病和病症，如高血糖、1型糖尿病、2型糖尿病和肥胖症。
• FLT3 receptor antagonists
  申请人：INSERM (INSTITUT NATIONAL DE LA SANTÉ ET DE LA RECHERCHE MÉDICALE)

  公开号：US10065937B2

  公开（公告）日：2018-09-04

  The invention pertains to novel FLT3 receptor antagonists of general formula (1). The compounds are useful for the treatment or the prevention of pain disorders, cancer and autoimmune diseases.

  本发明涉及通式（1）的新型 FLT3 受体拮抗剂。这些化合物可用于治疗或预防疼痛疾病、癌症和自身免疫性疾病。