4-(1-哌啶基磺酰基)苯甲胺 | 205259-71-8

• 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: 4-(1-哌啶基磺酰基)苯甲胺
• 英文名称: (4-(piperidin-1-ylsulfonyl)phenyl)methanamine
• 英文别名: (4-piperidin-1-ylsulfonylphenyl)methanamine
• CAS: 205259-71-8
• 化学式: C₁₂H₁₈N₂O₂S
• mdl: MFCD06090860
• 分子量: 254.353
• InChiKey: BCDIURNDMMBMJT-UHFFFAOYSA-N

物化性质

• 沸点：
  415.2±47.0 °C(Predicted)
• 密度：
  1.242±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  71.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-[4-(Piperidin-1-ylsulfonyl)phenyl]methanamine
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-[4-(Piperidin-1-ylsulfonyl)phenyl]methanamine
CAS number: 205259-71-8

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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: C12H18N2O2S
Molecular weight: 254.4

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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, 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：

  4-(1-哌啶基磺酰基)苯甲胺 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium acetate 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三环己基膦 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 6-(2-((4-(piperidin-1-ylsulfonyl)benzyl)carbamoyl)-1H-indol-5-yl)-4-(trioxidaneylthio)naphthalene-2-sulfonic acid
  参考文献：
  名称：

  WO2023/7147

  摘要：

  公开号：
• 作为产物：
  描述：

  4-(1-哌啶基磺酰基)苯甲腈 在 盐酸 、 palladium on activated charcoal 、 氢气 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 5.0h， 生成 4-(1-哌啶基磺酰基)苯甲胺
  参考文献：
  名称：

  [EN] VACCINE ADJUVANT
  [FR] ADJUVANT DE VACCIN

  摘要：

  提供了作为辅助剂有用的化合物，例如，公式（I）-（VI）及其用途，例如与免疫原性部分或其他辅助剂一起使用。

  公开号：

  WO2020086625A1

文献信息

• [EN] AMIDO-BENZYL SULFONE AND SULFOXIDE DERIVATIVES<br/>[FR] DÉRIVÉS SULFOXYDES ET SULFONES AMIDO-BENZYLIQUES
  申请人：GENENTECH INC

  公开号：WO2013127266A1

  公开（公告）日：2013-09-06

  The present invention relates to certain amido-benzyl sulfoxide and sulfone compounds, pharmaceutical compositions comprising such compounds, and methods of treatment using such compounds.

  这项发明涉及某些酰胺基苯甲基亚砜和砜化合物，包括这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• [EN] VACCINE ADJUVANT<br/>[FR] ADJUVANT DE VACCIN
  申请人：UNIV CALIFORNIA

  公开号：WO2020086625A1

  公开（公告）日：2020-04-30

  Compounds useful as an adjuvant, e.g., formulas (I)-(VI) and uses thereof, for example, with immunogenic moieties or other adjuvants, are provided.

  提供了作为辅助剂有用的化合物，例如，公式（I）-（VI）及其用途，例如与免疫原性部分或其他辅助剂一起使用。
• Structure-Based Identification of Ureas as Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors
  作者：Xiaozhang Zheng、Paul Bauer、Timm Baumeister、Alexandre J. Buckmelter、Maureen Caligiuri、Karl H. Clodfelter、Bingsong Han、Yen-Ching Ho、Nikolai Kley、Jian Lin、Dominic J. Reynolds、Geeta Sharma、Chase C. Smith、Zhongguo Wang、Peter S. Dragovich、Angela Oh、Weiru Wang、Mark Zak、Janet Gunzner-Toste、Guiling Zhao、Po-wai Yuen、Kenneth W. Bair

  DOI：10.1021/jm400186h

  日期：2013.6.27

  group was the preferred substituent at one inhibitor terminus and also identified a urea moiety as the optimal linker to the remainder of the inhibitor structure. Further SAR optimization of the other inhibitor terminus ultimately yielded compound 50 as a urea-containing Nampt inhibitor which exhibited excellent biochemical and cellular potency (enzyme IC50 = 0.007 μM; A2780 IC50 = 0.032 μM). Compound

  烟酰胺磷酸核糖基转移酶（Nampt）是一种有希望的抗癌靶标。虚拟筛选确定了一种硫脲类似物化合物5为新型强效Nampt抑制剂。在5的共晶结构的指导下，SAR探索表明相应的脲化合物7表现出相似的效价，并具有改善的溶解度特征。这些研究还表明3-吡啶基是在一个抑制剂末端的优选取代基，并且还确定了脲部分是抑制剂结构其余部分的最佳连接基。另一个抑制剂末端的进一步SAR优化最终产生了化合物50作为具有尿素的Nampt抑制剂，它具有出色的生化和细胞效价（酶IC 50 = 0.007μM； A2780 IC 50 = 0.032μM）。当在A2780卵巢肿瘤异种移植模型中口服给药时，化合物50还显示出优异的体内抗肿瘤功效（在第17天观察到TGI为97％）。
• [EN] NOVEL COMPOUNDS AND COMPOSITIONS FOR THE INHIBITION OF NAMPT<br/>[FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS POUR L'INHIBITION DE NAMPT
  申请人：FORMA THERAPEUTICS INC

  公开号：WO2012031197A1

  公开（公告）日：2012-03-08

  The present invention relates to compounds and compositions for the inhibition of NAMPT, their synthesis, applications and antidotes. An illustrative compound of the invention is shown below:

  本发明涉及用于抑制NAMPT的化合物和组合物，以及它们的合成、应用和解毒剂。本发明的一个示例化合物如下所示：
• POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF
  申请人：Glinka Tomasz

  公开号：US20100152098A1

  公开（公告）日：2010-06-17

  Disclosed are compounds having polybasic functionalities. The compounds inhibit bacterial efflux pump inhibitors and are used in combination with an anti-bacterial agent to treat or prevent bacterial infections. These combinations can be effective against bacterial infections that have developed resistance to anti-bacterial agents through an efflux pump mechanism.

  本发明涉及具有多元功能的化合物。这些化合物可以抑制细菌外排泵抑制剂，并与抗菌剂结合使用，以治疗或预防细菌感染。这些组合物可以有效地对抗通过外排泵机制对抗菌剂产生抗性的细菌感染。