3-[(苯磺酰基)氨基]丙酸 | 31867-78-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3-[(苯磺酰基)氨基]丙酸
• 英文名称: 3-(phenylsulfonamido)propanoic acid
• 英文别名: 3-[(Phenylsulfonyl)amino]propanoic acid；3-(benzenesulfonamido)propanoic acid
• CAS: 31867-78-4
• 化学式: C₉H₁₁NO₄S
• mdl: MFCD00601237
• 分子量: 229.257
• InChiKey: IRSJDWBJMSUIBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  91.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2935009090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 3-[(Phenylsulfonyl)amino]propanoic acid
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-[(Phenylsulfonyl)amino]propanoic acid
CAS number: 31867-78-4

---

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.

---

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.

---

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.

---

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:

---

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.

---

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

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-[(苯磺酰基)氨基]丙酸 在 氯化亚砜 作用下， 以 苯 为溶剂， 生成 N-benzenesulfonyl β-alanyl chloride
  参考文献：
  名称：

  β-丙氨酸取代磺酰胺衍生物作为保幼激素模拟物的合成、表征及昆虫生长调控研究

  摘要：

  摘要 合成了一系列β-丙氨酸取代的磺胺类化合物（6a-6h）作为保幼激素类似物（JHAs）。合成化合物的结构已通过 FT-IR、1 H 和13 C NMR 光谱和 ESI-MS（高分辨率质谱 [HRMS]）技术得到证实。合成的类似物的生物筛选已在大花菌的五龄幼虫中进行。化合物 ( 6a-6h )的 JH 活性已在各种浓度下进行了测试，并与商业上使用的 JHAs pyriproxyfen ( 1 )、fenoxycarb ( 2 ) 进行了比较。化合物N-甲基-N-苯基-3-( p-甲苯磺酰氨基)丙酰胺( 6d )在所有受试化合物中表现出更好的活性，LC 50和LC 90值分别为0.16和0.52 mg/mL。为了理解构效关系 (SAR)，已经使用密度泛函理论 (DFT) 方法计算了量子化学描述符。已使用吸收、分布、代谢、排泄和毒性 (ADMET) 工具进行毒性预测。这些化合物被认为是无毒、环保和可生物降解的。

  DOI：

  10.1080/10426507.2022.2061970
• 作为产物：
  描述：

  ethyl 3-(phenylsulfonamido)propanoate 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 4.0h， 生成 3-[(苯磺酰基)氨基]丙酸
  参考文献：
  名称：

  [EN] SUBSTITUTED AMINOBUTYRIC DERIVATIVES AS NEPRILYSIN INHIBITORS
  [FR] DÉRIVÉS AMINOBUTYRIQUES SUBSTITUÉS EN TANT QU'INHIBITEURS DE NÉPRILYSINE

  摘要：

  公开号：

  WO2010136474A3

文献信息

• [EN] S-NITROSOMERCAPTO COMPOUNDS AND RELATED DERIVATIVES<br/>[FR] COMPOSÉS DE S-NITROSOMERCAPTO ET DÉRIVÉS APPARENTÉS
  申请人：GALLEON PHARMACEUTICALS INC

  公开号：WO2009151744A1

  公开（公告）日：2009-12-17

  The present invention is directed to mercapto-based and S- nitrosomercapto-based SNO compounds and their derivatives, and their use in treating a lack of normal breathing control, including the treatment of apnea and hypoventilation associated with sleep, obesity, certain medicines and other medical conditions.

  本发明涉及基于巯基和S-亚硝基巯基的SNO化合物及其衍生物，以及它们在治疗正常呼吸控制缺失方面的用途，包括治疗与睡眠、肥胖、某些药物和其他医疗状况相关的呼吸暂停和低通气。
• Photocatalytic Hydromethylation and Hydroalkylation of Olefins Enabled by Titanium Dioxide Mediated Decarboxylation
  作者：Qilei Zhu、Daniel G. Nocera

  DOI：10.1021/jacs.0c08688

  日期：2020.10.21

  photooxidative redox capacity of the valence band of anatase titanium dioxide (TiO2). Mechanistic studies support a radical-based mechanism involving the photoexcitation of TiO2 with 390-nm light in the presence of acetic acid and other carboxylic acids to generate methyl and alkyl radicals, respectively, without the need for stoichiometric base. This protocol is accepting of a broad scope of alkene

  通过使用锐钛矿二氧化钛 (TiO2) 价带的光氧化氧化还原能力，实现了一种在室温下进行烯烃氢甲基化和氢烷基化的通用方法。机理研究支持基于自由基的机制，涉及在乙酸和其他羧酸存在下用 390 nm 光光激发 TiO2 分别生成甲基和烷基自由基，而不需要化学计量的碱。该协议接受范围广泛的烯烃和羧酸，包括具有挑战性的那些产生高反应性伯烷基自由基的物质和那些含有易受亲核取代（如卤代烷）影响的官能团的物质。
• Tantalum-Catalyzed Amidation of Amino Acid Homologues
  作者：Wataru Muramatsu、Hisashi Yamamoto

  DOI：10.1021/jacs.9b08415

  日期：2019.12.4

  tantalum-catalyzed solvent-free approach for the construction of amide bonds with 1-(trimethylsilyl)imidazole is developed, and the mild reaction conditions are applicable to a wide variety of electrophilic amino acid homologs. This approach delivers a new class of peptides in high yields without any epimerization.

  开发了一种钽催化的无溶剂方法，用于与 1-（三甲基甲硅烷基）咪唑构建酰胺键，并且反应条件温和，适用于多种亲电氨基酸同系物。这种方法以高产率提供了一类新的肽，而没有任何差向异构化。
• The use of cellulose (chromatography paper) as a cheap, versatile and non-covalent support for organic molecules during multi-step synthesis
  作者：Stephen E. Shanahan、Douglas D. Byrne、Graham G. A. Inglis、Mahbub Alam、Simon J. F. Macdonald

  DOI：10.1039/b208083d

  日期：2002.10.18

  Cellulose chromatography paper provides a novel non-covalent support for synthesis and in-situ purification of multi-dimensional arrays.

  纤维素色谱纸提供了一种新颖的非共价支持，用于多维阵列的合成和原位纯化。
• WRINKLE-IMPROVING AGENT
  申请人：Shiseido Company, Limited

  公开号：EP1941861A1

  公开（公告）日：2008-07-09

  The invention provides a novel wrinkle-improving agent that has an effect of improving wrinkles, that does not entail problems of safety or pain even when applied to the skin, and that contains a very safe substance as an active component. A discovery was made that N-benzoyl-β-alanine, other specific β-alanine derivatives, and salts thereof have a wrinkle-improving effect, whereby a wrinkle-improving agent containing as an active component one, two, or more types of compounds selected from the group composed of these specific β-alanine derivatives and the salts thereof was developed.

  该发明提供了一种新型的改善皱纹的剂，具有改善皱纹的效果，即使应用于皮肤也不会带来安全或疼痛问题，并且包含一种非常安全的物质作为活性成分。发现N-苯甲酰-β-丙氨酸、其他特定的β-丙氨酸衍生物及其盐具有改善皱纹的效果，因此开发了一种改善皱纹的剂，其活性成分包含从这些特定的β-丙氨酸衍生物及其盐组成的群体中选择的一种、两种或更多种化合物。