(3-氧代-2,3-二氢-4H-1,4-苯并噻嗪-4-基)乙酸 | 100637-60-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 中文名称: (3-氧代-2,3-二氢-4H-1,4-苯并噻嗪-4-基)乙酸
• 英文名称: 2-(3-oxo-2,3-dihydro-4H-benzo[b][1,4]thiazin-4-yl)acetic acid
• 英文别名: (3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetic acid；(3-oxo-2,3-dihydrobenzo[1,4]thiazin-4-yl)acetic acid；2H-1,4-benzothiazin-3-one-4-acetic acid；2-(3-oxo-1,4-benzothiazin-4-yl)acetic acid
• CAS: 100637-60-3
• 化学式: C₁₀H₉NO₃S
• mdl: MFCD00665896
• 分子量: 223.252
• InChiKey: JLTWTIZTEXPRTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  82.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Carboxymethyl)-2h-1,4-benzothiazin-3(4h)-one
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: 4-(Carboxymethyl)-2h-1,4-benzothiazin-3(4h)-one
CAS number: 100637-60-3

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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: C10H9NO3S
Molecular weight: 223.2

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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

反应信息

• 作为反应物：
  描述：

  (3-氧代-2,3-二氢-4H-1,4-苯并噻嗪-4-基)乙酸 在 硫酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 21.0h， 生成 4-[[4-[(4-chlorophenyl)methylideneamino]-1-[(4-methylpiperazin-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-1,4-benzothiazin-3-one
  参考文献：
  名称：

  4-{[1-取代的氨基甲基-4-亚芳基氨基-5-硫烷基-4,5-二氢-1 H -1,2,4-三唑-3-基]甲基} -2 H的合成，表征和药理活性-1,4-苯并噻嗪-3（4 H）-ones

  摘要：

  4-[（4-氨基-5-硫烷基-4 H -1,2,4-三唑-3-基）甲基] -2 H -1,4-的席夫和曼尼希碱衍生物的新系列（6）合成了衍生自（3-氧代-2,3-二氢-4 H -1,4-苯并噻嗪-4-基）乙酸（3）的苯并噻嗪-3（4 H）-一（4）。通过元素分析，IR，1 H NMR和质谱数据阐明了所有新合成化合物的结构。评价合成的化合物的抗炎和止痛活性。在测试的化合物中，（3-氧代-2,3-二氢-4 H -1,4-苯并噻嗪-4-基）乙酸（3）具有与喷他佐辛相当的镇痛活性；羧酸基团的衍生化，活性降低。然而，通过羧酸基团的衍生化，（3-oxo-2,3-dihydro-4 H -1,4-benzothiazin-4-yl）acetic acid（3）的抗炎活性增强了，其中一些化合物显示出抗炎活性可与消炎痛相媲美。

  DOI：

  10.1016/j.ejmech.2011.06.010
• 作为产物：
  描述：

  (2H)1,4-苯并噻嗪-3(4H)-酮 在 potassium carbonate 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 (3-氧代-2,3-二氢-4H-1,4-苯并噻嗪-4-基)乙酸
  参考文献：
  名称：

  4-{[1-取代的氨基甲基-4-亚芳基氨基-5-硫烷基-4,5-二氢-1 H -1,2,4-三唑-3-基]甲基} -2 H的合成，表征和药理活性-1,4-苯并噻嗪-3（4 H）-ones

  摘要：

  4-[（4-氨基-5-硫烷基-4 H -1,2,4-三唑-3-基）甲基] -2 H -1,4-的席夫和曼尼希碱衍生物的新系列（6）合成了衍生自（3-氧代-2,3-二氢-4 H -1,4-苯并噻嗪-4-基）乙酸（3）的苯并噻嗪-3（4 H）-一（4）。通过元素分析，IR，1 H NMR和质谱数据阐明了所有新合成化合物的结构。评价合成的化合物的抗炎和止痛活性。在测试的化合物中，（3-氧代-2,3-二氢-4 H -1,4-苯并噻嗪-4-基）乙酸（3）具有与喷他佐辛相当的镇痛活性；羧酸基团的衍生化，活性降低。然而，通过羧酸基团的衍生化，（3-oxo-2,3-dihydro-4 H -1,4-benzothiazin-4-yl）acetic acid（3）的抗炎活性增强了，其中一些化合物显示出抗炎活性可与消炎痛相媲美。

  DOI：

  10.1016/j.ejmech.2011.06.010

文献信息

• Heterocyclic aldose reductase inhibitors and methods of using them
  申请人：Carbipem

  公开号：US04755509A1

  公开（公告）日：1988-07-05

  The invention relates to new compounds of the formula: ##STR1## Aldose reductase inhibitors. Treatment of certain complications of diabetes.

  这项发明涉及新化合物，其公式为：##STR1## 醛糖还原酶抑制剂。治疗糖尿病的某些并发症。
• Carboxylic Acid Compounds and Use Thereof
  申请人：Inoue Teruhiko

  公开号：US20070197512A1

  公开（公告）日：2007-08-23

  Provision of a superior URAT1 activity inhibitor effective for the treatment and the like of a pathology involving uric acid, such as hyperuricemia, gouty tophus, acute gouty arthritis, chronic gouty arthritis, gouty kidney, urinary lithiasis, renal dysfunction, coronary heart disease, ischemic cardiac diseases and the like. A URAT1 activity inhibitor containing a compound represented by the following formula [1] or a pharmaceutically acceptable salt thereof, or a solvate thereof as an active ingredient: wherein each symbol is as defined in the specification.

  提供一种优越的URAT1活性抑制剂，用于治疗与尿酸有关的病理，如高尿酸血症、痛风石、急性痛风性关节炎、慢性痛风性关节炎、痛风性肾病、尿路结石、肾功能障碍、冠心病、缺血性心脏病等。 一种包含下式[1]所表示的化合物或其药学上可接受的盐，或其溶剂化合物的URAT1活性抑制剂作为活性成分： 其中每个符号如规范中定义。
• A Novel, Convenient Synthesis of 2-Aryl-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazines
  作者：Masanobu Fujita、Atsutoshi Ota、Susumu Ito、Koji Yamamoto、Yoichi Kawashima

  DOI：10.1055/s-1988-27648

  日期：——

  A novel method for the synthesis of 2-aryl-3-oxo-3,4-dihydro-2H-1, 4-benzothiazines consists of a Friedel-Crafts type reaction of substituted benzenes with 2-chloro-3-oxo-3,4-dihydro-2H-1,4-benzothiazines. This method is convenient by virtue of its simplicity and the good yields.

  一种合成2-芳基-3-氧代-3,4-二氢-2H-1,4-苯并噻嗪的新方法是将取代苯与2-氯-3-氧代-3,4-二氢-2H-1,4-苯并噻嗪进行Friedel-Crafts类型的反应。该方法因其简单性和良好的产率而便捷。
• New 1,4-benzothiazine fused heterocycles-V : Synthesis of 9H-thieno[ 3,2-b]benzothiazine and 4H-thiazolo[2,3-b][1,4] benzothiazine derivatives
  作者：Lingaiah Nagarapu、Narender Ravirala

  DOI：10.1515/hc.2001.7.5.433

  日期：2001.1

  New heterocyclic systems namely thieno [3,2-0] [1,4] 3 and thiazolo [2,3-0] [1,4] benzothiazines 5 have been syntheiszed via the reaction of substituted 3-chloro-1,4-benzothiazine-2-carbaldehyde 2 with ethyl mercaptoacetate in the presence of a base and thiourea respectively, in good yields.

  通过取代的 3-氯-1,4- 反应合成了新的杂环系统，即噻吩并 [3,2-0] [1,4] 3 和噻唑并 [2,3-0] [1,4] 苯并噻嗪 5苯并噻嗪-2-甲醛 2 与巯基乙酸乙酯分别在碱和硫脲存在下，产率良好。
• Dérivés hétérocycliques, leurs procédés de préparation,médicaments les contenant, utiles notamment comme inhibiteurs de l'aldose réductase
  申请人：LABORATOIRES UPSA

  公开号：EP0162776A2

  公开（公告）日：1985-11-27

  L'invention concerne de nouveaux composés de formule: Inhibiteurs de l'aldose réductase. Traitement de certaines complications du diabète.

  本发明涉及新的式化合物： 醛糖还原酶抑制剂。治疗糖尿病的某些并发症。