3-氧-3,4-二氢-2H-1,4-苯并恶嗪-6-磺酰氯 | 31794-45-3

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酰卤化物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 中文名称: 3-氧-3,4-二氢-2H-1,4-苯并恶嗪-6-磺酰氯
• 英文名称: 3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonyl chloride
• 英文别名: 6-Chlorsulfonyl-2H-1,4-benzoxazin-3-on；3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-sulfonyl chloride；3-oxo-3,4-dihydro-2H-1,4-benzooxazine-6-sulfonyl chloride；3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride；3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
• CAS: 31794-45-3
• 化学式: C₈H₆ClNO₄S
• mdl: MFCD05664887
• 分子量: 247.659
• InChiKey: CGTCULUUVYBAPX-UHFFFAOYSA-N

物化性质

• 熔点：
  178 °C
• 沸点：
  458.0±45.0 °C(Predicted)
• 密度：
  1.582±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  80.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,C
• 安全说明：
  S22,S26,S30,S36/37/39,S45,S8
• 危险类别码：
  R14
• 海关编码：
  2934999090
• 危险品运输编号：
  UN 3261
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P280,P301+P310+P330+P331,P303+P361+P353+P310,P304+P340+P310,P305+P351+P338+P310,P363,P405,P501
• 危险性描述：
  H314
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Oxo-3,4-dihydro-2h-1,4-benzoxazine-6-sulfonyl chloride
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-Oxo-3,4-dihydro-2h-1,4-benzoxazine-6-sulfonyl chloride
CAS number: 31794-45-3

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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, 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: C8H6ClNO4S
Molecular weight: 247.7

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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, hydrogen chloride, 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-氧-3,4-二氢-2H-1,4-苯并恶嗪-6-磺酰氯 在 盐酸 、 tin 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以16%的产率得到6-硫基-2H-1,4-苯并恶嗪-3(4H)-酮
  参考文献：
  名称：

  [EN] ANTI-NEOPLASTIC COMPOUNDS, COMPOSITIONS AND METHODS
  [FR] COMPOSÉS ANTINÉOPLASIQUES, COMPOSITIONS ET PROCÉDÉS

  摘要：

  公开的是新型化合物，这些化合物在治疗上具有用途，特别是在抗肿瘤治疗和其他涉及半胱氨酸蛋白酶抑制的治疗方案中。

  公开号：

  WO2010114881A1
• 作为产物：
  描述：

  2H-1,4-苯并噁嗪-3(4H)-酮 在 氯磺酸 作用下， 以66%的产率得到3-氧-3,4-二氢-2H-1,4-苯并恶嗪-6-磺酰氯
  参考文献：
  名称：

  [EN] 4'-AMINO CYCLIC COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  [FR] COMPOSÉS 4'-AMINO CYCLIQUES PRÉSENTANT UNE AFFINITÉ POUR LE RÉCEPTEUR 5-HT6

  摘要：

  本公开提供了具有对5-HT6受体亲和力的化合物，其化学式为（I）：化学式（I），其中Cy从化学式（II）中选择，R1、R2、R3、Q、G、Ar、m、n和p的定义如本文所述。该公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及它们的使用方法。

  公开号：

  WO2010024980A1

文献信息

• 4' SUBSTITUTED COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  申请人：Dunn Robert

  公开号：US20080318941A1

  公开（公告）日：2008-12-25

  The present disclosure provides compounds having affinity for the 5-HT 6 receptor which are of the formula (I): wherein R 1 , R 2 , R 5 , R 6 , B, D, E, G, Q, x and n are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有亲和力的化合物，其对5-HT 6 受体具有亲和力，其化学式为（I）： 其中R1、R2、R5、R6、B、D、E、G、Q、x和n如本文所定义。本公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及使用这些化合物的方法。
• 6' SUBSTITUTED COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  申请人：Dunn Robert

  公开号：US20080200471A1

  公开（公告）日：2008-08-21

  The present disclosure provides compounds having affinity for the 5-HT6 receptor which are of the formula (I): wherein R 1 —R 4 A, B, D, E, and G are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有亲和力的化合物，其对5-HT6受体具有亲和力，其化学式为（I）： 其中R1-R4，A，B，D，E和G如本文所定义。该公开还涉及制备这种化合物的方法，含有这种化合物的组合物，以及这些化合物的使用方法。
• ALKYL-SUBSTITUTED 3' COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  申请人：Conticello Richard

  公开号：US20100016297A1

  公开（公告）日：2010-01-21

  The present disclosure provides compounds having affinity for the 5-HT 6 receptor which are of the formula (I): wherein R 1 , R 2 , Ar, m and n are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有对5-HT 6 受体亲和力的化合物，其化学式为（I）： 其中R1、R2、Ar、m和n如本文所定义。本公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及使用它们的方法。
• [EN] CONDENSED HETEROCYCLIC COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES CONDENSÉS AYANT UNE AFFINITÉ POUR LE RÉCEPTEUR 5-HT6
  申请人：MEMORY PHARM CORP

  公开号：WO2010021797A1

  公开（公告）日：2010-02-25

  The present disclosure provides compounds having affinity for the 5-HT6 receptor which are of the formula (I) wherein R1, A, B, D, E, G, Q, Ar, n, m, and p are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有亲和力的化合物，其对5-HT6受体具有亲和力，其化学式为（I），其中R1、A、B、D、E、G、Q、Ar、n、m和p如本文所定义。该公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及使用方法。
• ACYCLIC COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  申请人：Conticello Richard

  公开号：US20100029629A1

  公开（公告）日：2010-02-04

  The present disclosure provides compounds having affinity for the 5-HT 6 receptor which are of the formula (I): wherein R 1 , R 2 , R 5 , Q, G, Ar, m, and n are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有对5-HT 6 受体亲和力的化合物，其化学式为（I）： 其中R1、R2、R5、Q、G、Ar、m和n如本文所定义。本公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及使用这些化合物的方法。