异噻唑烷 1,1-二氧化物 | 5908-62-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 异噻唑烷 1,1-二氧化物
• 中文别名: 1,1-二氧代异噻唑；异噻唑烷1,1-二氧化物；1,1-二氧代异噻唑烷
• 英文名称: isothiazolidine 1,1-dioxide
• 英文别名: 1,3-propanesultam；1,2-thiazolidine 1,1-dioxide；1,1-dioxo-isothiazolidine；1lambda6,2-thiazolidine-1,1-dione；Propansultam-(1,3)；isothiazolidinyl-1,1-dioxide
• CAS: 5908-62-3
• 化学式: C₃H₇NO₂S
• mdl: MFCD09802220
• 分子量: 121.16
• InChiKey: XGYCWCIGCYGQFU-UHFFFAOYSA-N

物化性质

• 熔点：
  145-146 °C
• 沸点：
  128-132 °C(Press: 0.18 Torr)
• 密度：
  1.326±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  54.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934100090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Propanesultam
Synonyms: 1,1-dioxo-isothiazolidine

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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: 1,3-Propanesultam
CAS number: 5908-62-3

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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: C3H7NO2S
Molecular weight: 121.2

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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

制备方法与用途

1,3-丙美舒坦（1,1-二氧异噻唑烷）是一种具有生物活性的化学物质，可用于合成活性化合物。

反应信息

• 作为反应物：
  描述：

  异噻唑烷 1,1-二氧化物 在 硫酸 、 硝酸 作用下， 反应 1.0h， 以60%的产率得到N-nitropropanesultam
  参考文献：
  名称：

  N-Nitroso sultams: on the direction of approach of nucleophiles to the sulfonyl group

  摘要：

  DOI：

  10.1021/jo00387a008
• 作为产物：
  描述：

  3-aminopropane-1-sulfonyl chloride hydrochloride 在 氨 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以87.2%的产率得到异噻唑烷 1,1-二氧化物
  参考文献：
  名称：

  Efficient Synthesis of Five and Six Member Sultam

  摘要：

  一种稳健的方法用于合成五元和六元硫脲环，采用商业可得的起始材料和试剂。该路线的关键优势在于使用最简单的反应，而没有任何关键参数，使其适用于大规模合成。

  DOI：

  10.2174/15701786113109990003

文献信息

• [EN] PYRAZOLOPYRIMIDINES AS CYCLIN-DEPENDENT KINASE INHIBITORS<br/>[FR] PYRAZOLOPYRIMIDINES TENANT LIEU D'INHIBITEURS DE KINASES DEPENDANTES DE LA CYCLINE
  申请人：SCHERING CORP

  公开号：WO2004022561A1

  公开（公告）日：2004-03-18

  In its many embodiments, the present invention provides a novel class of pyrazolo[1,5-a]pyrimidine compounds as inhibitors of cyclin dependent kinases, methods of preparing such compounds, pharmaceutical compositions containing one or more such compounds, methods of preparing pharmaceutical formulations comprising one or more such compounds, and methods of treatment, prevention, inhibition, or amelioration of one or more diseases associated with the CDKs using such compounds or pharmaceutical compositions.

  在其多种实施方式中，本发明提供了一类新型的吡唑并[1,5-a]嘧啶化合物，作为细胞周期依赖性激酶的抑制剂，以及制备这类化合物的方法，含有一种或多种这类化合物的药物组合物，制备包含一种或多种这类化合物的药物配方的方法，以及利用这类化合物或药物组合物治疗、预防、抑制或改善与CDKs相关的一种或多种疾病的方法。
• POSITIVE ALLOSTERIC MODULATORS OF MUSCARINIC M2 RECEPTOR
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：US20180297994A1

  公开（公告）日：2018-10-18

  The present application relates to positive allosteric modulators of the muscarinic M2 receptor, especially to novel 7-substituted 1-arylnaphthyridine-3-carboxamides, to processes for preparation thereof, to the use thereof, alone or in combinations, for treatment and/or prevention of diseases, and to the use thereof for production of medicaments for treatment and/or prevention of diseases, in particular for treatment and/or prevention of cardiovascular disorders and/or renal disorders.

  本申请涉及肌动蛋白M2受体的阳性变构调节剂，特别是新型的7-取代的1-芳基萘啶-3-羧酰胺，以及其制备方法，单独或组合使用于治疗和/或预防疾病，以及用于生产治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管疾病和/或肾脏疾病。
• Electron-Deficient Olefin Ligands Enable Generation of Quaternary Carbons by Ni-Catalyzed Cross-Coupling
  作者：Chung-Yang (Dennis) Huang、Abigail G. Doyle

  DOI：10.1021/jacs.5b02503

  日期：2015.5.6

  A Ni-catalyzed Negishi cross-coupling with 1,1-disubstituted styrenyl aziridines has been developed. This method delivers valuable β-substituted phenethylamines via a challenging reductive elimination that affords a quaternary carbon. A novel electron-deficient olefin ligand, Fro-DO, proved crucial for achieving high rates and chemoselectivity for C-C bond formation over β-H elimination. This ligand

  已开发出镍催化的 Negishi 与 1,1-二取代苯乙烯基氮丙啶的交叉偶联。该方法通过提供季碳的具有挑战性的还原消除来提供有价值的 β-取代苯乙胺。一种新型缺电子烯烃配体 Fro-DO 被证明对于通过 β-H 消除实现 CC 键形成的高速率和化学选择性至关重要。该配体易于获取、稳定，并为反应发现和优化提供了模块化框架。我们预计这些属性，再加上配体赋予金属不同的电子特性，将支持使用既定配体以前不可能实现的新转化的发明。
• Low Catalyst Loadings for Ligand-Free Copper(I)-Oxide-Catalyzed<i>N</i>-Arylation of Methanesulfonamide in Water
  作者：Bryan Yong-Hao Tan、Yong-Chua Teo、Ai-Hua Seow

  DOI：10.1002/ejoc.201301561

  日期：2014.3

  A simple and practical protocol for the cross-coupling of methanesulfonamide and aryl iodides under ligand-free copper(I)-oxide-catalyzed conditions in water is reported. The method allows the preparation of a wide variety of synthetically useful N-arylated methanesulfonamides in good to excellent yields (up to 90 %) under the optimized conditions.

  报告了在水中无配体铜 (I)-氧化物催化条件下甲磺酰胺和芳基碘化物交叉偶联的简单实用方案。该方法允许在优化条件下以良好到极好的产率（高达 90%）制备各种合成有用的 N-芳基化甲磺酰胺。
• [EN] PYRIDIN- 2 -AMIDES USEFUL AS CB2 AGONISTS<br/>[FR] PYRIDIN-2-AMIDES UTILES COMME AGONISTES DE CB2
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012168350A1

  公开（公告）日：2012-12-13

  The invention relates to a compound of formula (I) wherein R1 to R4 are defined as in the description and in the claims. The compound of formula (I) can be used as a medicament.

  本发明涉及式(I)的化合物，其中R1至R4的定义如描述和权利要求中所述。式(I)的化合物可以用作药物。

表征谱图