3-磺酰氨基乙酸甲酯-2-噻吩甲酸甲酯 | 106820-63-7

• 物质功能分类: 医药中间体 - 噻吩类化合物
• 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-磺酰氨基乙酸甲酯-2-噻吩甲酸甲酯
• 中文别名: 3-磺酰氨基乙酸甲酯-2-羧酸甲酯噻吩；2-甲氧羰基噻吩-3-磺酰氨基乙酸甲酯；上苷物；3-磺酰氨基乙酸甲酯-2-噻吩羧酸甲酯；甲基-N-(甲氧基羰基甲基)-3-磺酰氨基噻吩-2-羧酸酯
• 英文名称: methyl 3-<<<(methoxcarbonyl)methyl>amino>sulfonyl>-2-thiophenecarboxylate
• 英文别名: Methyl 3-(N-(2-methoxy-2-oxoethyl)sulfamoyl)thiophene-2-carboxylate；methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
• CAS: 106820-63-7
• 化学式: C₉H₁₁NO₆S₂
• mdl: MFCD01570165
• 分子量: 293.321
• InChiKey: KUTKKTKUSGIBPZ-UHFFFAOYSA-N

物化性质

• 熔点：
  96-98°C
• 沸点：
  452.3±55.0 °C(Predicted)
• 密度：
  1.438±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  135
• 氢给体数：
  1
• 氢受体数：
  8

安全信息

• 海关编码：
  2935009090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H312,H319,H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-[(methoxycarbonylmethyl)sulfamoyl]thiophene-2-carboxylate
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: Methyl 3-[(methoxycarbonylmethyl)sulfamoyl]thiophene-2-carboxylate
CAS number: 106820-63-7

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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: C9H11NO6S2
Molecular weight: 293.3

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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-磺酰氨基乙酸甲酯-2-噻吩甲酸甲酯 在 sodium methylate 、 sodium hydroxide 作用下， 以 甲醇 、 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 反应 11.0h， 生成 替诺昔康
  参考文献：
  名称：

  一种替诺昔康的制备方法

  摘要：

  本发明公开了一种替诺昔康的制备方法，属于医药制备技术领域。以3‑氯磺酰基‑2‑噻吩甲酸甲酯，即TNXK‑0为原料，合成3‑((N‑(甲氧羰基)甲基)磺酰基)‑2‑噻吩甲酸甲酯，即：TNXK‑1；以TNXK‑1为原料，合成4‑羟基‑2H‑噻吩并(2,3e)‑1,2‑噻嗪‑3‑甲酸甲酯‑1,1‑二氧化物，即TNXK‑2；以TNXK‑2为原料，合成4‑羟基‑2‑甲基‑2H‑噻吩并(2,3e)‑1,2‑噻嗪‑3‑甲酸甲酯‑1,1‑二氧化物，即TNXK‑3；以TNXK‑3和2‑氨基吡啶为原料合成得到替诺昔康。本发明的一种替诺昔康的制备方法，工艺简单，收率高，成本低，得到的产品纯度高。

  公开号：

  CN107141308A
• 作为产物：
  描述：

  3-(chlorosulfonyl)-2-thiophenecarbonyl chloride 在 吡啶 作用下， 以 氯仿 为溶剂， 反应 7.0h， 生成 3-磺酰氨基乙酸甲酯-2-噻吩甲酸甲酯
  参考文献：
  名称：

  Analogs and derivatives of tenoxicam. 1. Synthesis and antiinflammatory activities of analogs with different residues on the ring nitrogen and the amide nitrogen

  摘要：

  The synthesis of tenoxicam, 4-hydroxy-2-methyl-N-2-pyridyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxami de 1,1-dioxide (1e), and of the analogues with various residues on the ring nitrogen and the amide nitrogen is described. This new class of "oxicams" has pronounced antiinflammatory and analgesic properties. The very specific structure-activity relationship of isomeric and isosteric groups at the amide nitrogen has been evaluated. The substituent in position 2 also has a great influence on the pharmacological properties. Tenoxicam is presently undergoing clinical trials.

  DOI：

  10.1021/jm00387a017

文献信息

• 一种5-氨基噻唑类非甾体抗炎化合物及其制备方法和用途
  申请人：湖南师范大学

  公开号：CN111646987B

  公开（公告）日：2022-06-24

  本发明公开了一种5‑氨基噻唑类非甾体抗炎化合物，高效、低毒且副作用小的该化合物是采用含噻嗪环的酯类中间体与5‑氨基噻唑类衍生物进行氨酯交换反应制备获得的。该化合物制备方法简单，具有现有非甾体抗炎药活性基团的同时还通过设计氮原子位置的特殊变化，使得该化合物与现有非甾体抗炎药相比不仅仅具有更好的抗炎镇痛效果，特别是对关节炎、骨关节炎、类风湿性关节炎、强直性脊柱炎、软组织炎等具有很好的疗效，而且对人体的毒副作用小，具有非常广阔的市场前景。