P-氨基磺酰二氢肉桂酸 | 90610-69-8

• 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 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: P-氨基磺酰二氢肉桂酸
• 英文名称: 4-(2-carboxyethyl)-benzenesulfonamide
• 英文别名: 3-(4-sulfamoylphenyl)propanoic acid；3-(4-sulfamoylphenyl)propionic acid；p-aminosulfonyldihydrocinnamic acid；4-carboxyethylbenzenesulfonamide；p-carboxyethylbenzenesulfonamide；3-(4-sulfamoyl-phenyl)-propionic acid
• CAS: 90610-69-8
• 化学式: C₉H₁₁NO₄S
• mdl: MFCD06659895
• 分子量: 229.257
• InChiKey: JUEONDBIBADVGD-UHFFFAOYSA-N

物化性质

• 熔点：
  164-166
• 沸点：
  459.0±47.0 °C(Predicted)
• 密度：
  1.412±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2935009090
• 危险性防范说明：
  P261,P280,P312
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: p-Aminosulfonyldihydrocinnamic acid
Synonyms: 3-(4-(Aminosulfonyl)phenyl)propanoic acid

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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: p-Aminosulfonyldihydrocinnamic acid
CAS number: 90610-69-8

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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: C9H11NO4S
Molecular weight: 229.3

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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：

  P-氨基磺酰二氢肉桂酸 在 吡啶 、 氯化亚砜 、 氯仿 作用下， 生成 4-(2-氨乙基)苯磺酰胺
  参考文献：
  名称：

  41.与4：4'-二氨基二苯砜有关的化合物。对-芳磺酰基苯乙胺和相关化合物

  摘要：

  DOI：

  10.1039/jr9490000178
• 作为产物：
  描述：

  (2E)-3-[4-(氨基磺酰基)苯基]丙烯酸 在 sodium hydroxide 、 sodium amalgam 作用下， 生成 P-氨基磺酰二氢肉桂酸
  参考文献：
  名称：

  41.与4：4'-二氨基二苯砜有关的化合物。对-芳磺酰基苯乙胺和相关化合物

  摘要：

  DOI：

  10.1039/jr9490000178

文献信息

• [EN] NOVEL COMPOUNDS AND USES<br/>[FR] NOUVEAUX COMPOSÉS ET UTILISATIONS
  申请人：UNIV QUEENSLAND

  公开号：WO2018215818A1

  公开（公告）日：2018-11-29

  The present invention relates to compounds of formula (I): wherein Q is O or S; R1 is a cyclic group substituted with at least one group X, wherein R1 may optionally be further substituted; X is any group comprising a carbonyl group; and R2 is a cyclic group substituted at the α-position, wherein R2 may optionally be further substituted. The present invention further relates to salts, solvates and prodrugs of such compounds, to pharmaceutical compositions comprising such compounds, and to the use of such compounds in the treatment and prevention of medical disorders and diseases, most especially by the dual action of NLRP3 inhibition and the stimulation of insulin secretion.

  本发明涉及以下式（I）的化合物：其中Q为O或S；R1为一个带有至少一个基团X的环状基团，其中R1可以选择性地进一步取代；X为包含羰基的任何基团；R2为在α位取代的环状基团，其中R2可以选择性地进一步取代。本发明还涉及这些化合物的盐、溶剂合物和前药，包括含有这些化合物的药物组合物，以及利用这些化合物在治疗和预防医学疾病和疾病中的应用，尤其是通过NLRP3抑制和促进胰岛素分泌的双重作用。
• Photoinduced Hydrocarboxylation via Thiol-Catalyzed Delivery of Formate Across Activated Alkenes
  作者：Sara N. Alektiar、Zachary K. Wickens

  DOI：10.1021/jacs.1c07562

  日期：2021.8.25

  Herein we disclose a new photochemical process to prepare carboxylic acids from formate salts and alkenes. This redox-neutral hydrocarboxylation proceeds in high yields across diverse functionalized alkene substrates with excellent regioselectivity. This operationally simple procedure can be readily scaled in batch at low photocatalyst loading (0.01% photocatalyst). Furthermore, this new reaction can

  在此，我们公开了一种从甲酸盐和烯烃制备羧酸的新光化学方法。这种氧化还原中性的加氢羧化反应在多种功能化烯烃底物上以高产率进行，具有优异的区域选择性。这种操作简单的程序可以很容易地在低光催化剂负载（0.01% 光催化剂）下批量缩放。此外，这种新反应可以利用市售的甲酸盐碳同位素来直接合成同位素标记的羧酸。机理研究支持涉及硫醇催化自由基链过程的工作模型，其中来自甲酸盐的原子通过CO 2 •–作为关键的反应中间体传递穿过烯烃底物。
• Effective Access to Multivalent Inhibitors of Carbonic Anhydrases Promoted by Peptide Bioconjugation
  作者：Nasreddine Kanfar、Muhammet Tanc、Pascal Dumy、Claudiu T. Supuran、Sébastien Ulrich、Jean-Yves Winum

  DOI：10.1002/chem.201700241

  日期：2017.5.17

  peptide conjugates tethered with sulphonamide CA inhibitors. The enzyme inhibition assays show that multivalent effects were present with these novel compounds, but also reveal various structural effects provided by the scaffolds. The versatility of this approach may facilitate the exploration of structure-activity relationships for various types of other enzyme inhibitors.

  通过同时呈现多个配体拷贝，多价态对（生物）分子识别具有令人印象深刻的影响，该配体可以将一种毫摩尔的弱结合剂变成一种强力的纳米摩尔结合剂。在酶抑制中多价的实现是相当新的，被很少的偶然发现所例证，并且迄今为止依赖于对新的多价结构作为潜在酶抑制剂的随机探索。我们在这里报告了一种简单而通用的方法，该方法能够构建用于抑制碳酸酐酶（CA）（催化基本生化反应的广泛酶）的多价系统。肟和点击型生物偶联技术已成功用于制备与磺酰胺CA抑制剂束缚的四价肽偶联物。酶抑制试验表明这些新型化合物具有多价作用，但也揭示了支架提供的各种结构作用。这种方法的多功能性可以促进探索各种类型的其他酶抑制剂的构效关系。
• Thermoresponsive cyclodextrins with benzenesulfonamide showing tunable inhibition for carbonic anhydrase
  作者：Apan Qian、Huang Shi、Runlang Zhu、Jiatao Yan、Wen Li、Kun Liu、Afang Zhang

  DOI：10.1039/c7ob02171b

  日期：——

  Monodisperse thermoresponsive cyclodextrins appended with benzenesulfonamides were demonstrated to reversibly regulate enzymatic activity of carbonic anhydrase, which was found to be dependent on both scaffold effect and thermoresponsiveness.

  已证明，单分散的热响应性环糊精与苯磺酰胺相结合可逆性调节碳酸酐酶的酶活性，发现碳酸酐酶依赖于支架作用和热响应性。
• Steroid prodrugs with androgenic action
  申请人：Wyrwa Ralf

  公开号：US20050282793A1

  公开（公告）日：2005-12-22

  This invention relates to steroid prodrugs with androgenic action of general formula (I), in which group Z is bonded to the steroid, pharmaceutical compositions that contain these compounds as well as their use for the production of pharmaceutical agents with androgenic action.

  这项发明涉及一般式(I)的具有雄激素作用的类固醇前药，其中基团Z与类固醇结合，包含这些化合物的药物组合物以及它们用于生产具有雄激素作用的药物的用途。