3-溴硫杂环丁烷-1,1-二氧化物 | 59463-72-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 磺酰类
• 中文名称: 3-溴硫杂环丁烷-1,1-二氧化物
• 英文名称: 3-bromothietane 1,1-dioxide
• 英文别名: 3-bromo-1λ6-thietane-1,1-dione
• CAS: 59463-72-8
• 化学式: C₃H₅BrO₂S
• 分子量: 185.041
• InChiKey: XSEKMFLQQOEVTJ-UHFFFAOYSA-N

物化性质

• 熔点：
  153-155 °C
• 沸点：
  356.5±35.0 °C(Predicted)
• 密度：
  2.013±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 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：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2903399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromothietane 1,1-dioxide
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: 3-Bromothietane 1,1-dioxide
CAS number: 59463-72-8

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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, refrigerated.
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: C3H5BrO2S
Molecular weight: 185.0

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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, hydrogen bromide, 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：

  3-溴硫杂环丁烷-1,1-二氧化物 在 三乙胺 作用下， 以 苯 为溶剂， 以82%的产率得到2H-硫杂环丁烯 1,1-二氧化物
  参考文献：
  名称：

  Efficient Syntheses of Thietanes and Thiete 1,1-Dioxide using Phase-Transfer Catalysis

  摘要：

  DOI：

  10.1055/s-1982-29867
• 作为产物：
  描述：

  硫杂环丁烷-1,1-二氧化物 在 溴 、 氯 作用下， 以 四氯化碳 为溶剂， 以89%的产率得到3-溴硫杂环丁烷-1,1-二氧化物
  参考文献：
  名称：

  Efficient Syntheses of Thietanes and Thiete 1,1-Dioxide using Phase-Transfer Catalysis

  摘要：

  DOI：

  10.1055/s-1982-29867

文献信息

• [EN] PYRAZOLYL SUBSTITUTED TETRAHYDROPYRANYLSULFONES<br/>[FR] TÉTRAHYDROPYRANYLSULFONES À SUBSTITUTION PYRAZOLYLE
  申请人：GRUENENTHAL GMBH

  公开号：WO2017059966A1

  公开（公告）日：2017-04-13

  The invention relates to pyrazolyl substituted tetrahydropyranylsulfones as voltage gated calcium channel blockers, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及吡唑基取代的四氢吡喃基磺酮作为电压门控钙通道阻滞剂，以及含有这些化合物的药物组合物，还涉及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• [EN] ARYL, HETEROARY, AND HETEROCYCLIC PHARMACEUTICAL COMPOUNDS FOR TREATMENT OF MEDICAL DISORDERS<br/>[FR] COMPOSÉS PHARMACEUTIQUES ARYLE, HÉTÉROARYLES ET HÉTÉROCYCLIQUES POUR LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2018160889A1

  公开（公告）日：2018-09-07

  Complement Factor D inhibitors, pharmaceutical compositions, and uses thereof, as well as processes for their manufacture are provided. The compounds provided include Formula I, Formula II, Formula III, Formula IV, and Formula V, or a pharmaceutically acceptable salt, prodrug, isotopic analog, N-oxide, or isolated isomer thereof, optionally in a pharmaceutically acceptable composition. The inhibitors described herein target Factor D and inhibit or regulate the complement cascade.

  提供了抑制补体因子D的抑制剂、药物组合物及其用途，以及它们的制备方法。所提供的化合物包括公式I、公式II、公式III、公式IV和公式V，或其药学上可接受的盐、前药、同位素类似物、N-氧化物或其分离异构体，可选地在药学上可接受的组合物中。本文描述的抑制剂针对因子D并抑制或调节补体级联反应。
• [EN] ETHER COMPOUNDS FOR TREATMENT OF IMMUNE AND INFLAMMATORY DISORDERS<br/>[FR] COMPOSÉS D'ÉTHER POUR LE TRAITEMENT DE TROUBLES IMMUNITAIRES ET INFLAMMATOIRES
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2017035411A1

  公开（公告）日：2017-03-02

  Compounds, methods of use, and processes for making inhibitors of complement Factor D are provided comprising Formula I, I" and I‴ or a pharmaceutically acceptable salt or composition thereof. The inhibitors described herein target Factor D and inhibit or regulate the complement cascade. The inhibitors of Factor D described herein reduces the excessive activation of complement.

  提供包含公式I、I"和I‴的补体因子D抑制剂、使用方法和制备过程，或者包含药用可接受盐或其组合物。本文所述的抑制剂针对因子D并抑制或调节补体级联反应。本文所述的因子D抑制剂减少了补体的过度激活。
• [EN] N-HETEROARYL INDAZOLE DERIVATIVES AS LRRK2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF<br/>[FR] DÉRIVÉS DE N-HETEROARYL INDAZOLE EN TANT QU'INHIBITEURS DE LRRK2, COMPOSITIONS PHARMACEUTIQUES ET LEURS UTILISATIONS
  申请人：MERCK SHARP & DOHME

  公开号：WO2020092136A1

  公开（公告）日：2020-05-07

  The present invention is directed to substituted certain N-heteroaryl indazole derivatives of Formula (I): and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, X, Y, and Z are as defined herein, which are potent inhibitors of LRRK2 kinase and may be useful in the treatment or prevention of diseases in which the LRRK2 kinase is involved, such as Parkinson's Disease and other diseases and disorders described herein. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of diseases, such as Parkinson's disease, in which LRRK-2 kinase is involved.

  本发明涉及对式(I)的某些N-杂芳基吲唑衍生物进行取代：以及药学上可接受的盐，其中R1、R2、R3、X、Y和Z如本文所述定义，它们是LRRK2激酶的强效抑制剂，可能对治疗或预防LRRK2激酶参与的相关疾病有益，例如帕金森病和其他在本发明中描述的疾病和障碍。本发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在预防或治疗LRRK-2激酶参与的疾病，如帕金森病中的应用。
• Hedgehog pathway modulators
  申请人：Cheng Dai

  公开号：US09216964B2

  公开（公告）日：2015-12-22

  The invention provides a method, compounds and compositions for modulating the activity of the hedgehog signaling pathway. In particular, the invention provides a method for inhibiting aberrant growth states resulting from phenotypes such as Ptc loss-of-function, hedgehog gain-of-function, smoothened gain-of-function or Gli gain-of-function, comprising contacting a cell with a sufficient amount of a compound of Formula (I).

  这项发明提供了一种调节刺猬信号通路活性的方法、化合物和组合物。具体而言，该发明提供了一种抑制由于Ptc功能丧失、刺猬功能增强、smoothened功能增强或Gli功能增强等表型导致的异常生长状态的方法，包括将细胞与式(I)化合物的足够量接触。