4-氨基-(1,2,5)-噻二唑-3-甲酸 | 2829-58-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 亚胺内酰胺
• 中文名称: 4-氨基-(1,2,5)-噻二唑-3-甲酸
• 中文别名: 4-氨基-[1,2,5]噻二唑-3-羧酸
• 英文名称: 4-amino-1,2,5-thiadiazole-3-carboxylic acid
• 英文别名: 4-amino-[1,2,5]thiadiazole-3-carboxylic acid；3-Amino-1,2,5-thiadiazol-4-carbonsaeure；4-Amino-1,2,5-thiadiazol-5-carbonsaeure；4-Amino-3-carboxy-1,2,5-thiadiazol
• CAS: 2829-58-5
• 化学式: C₃H₃N₃O₂S
• mdl: MFCD00718830
• 分子量: 145.142
• InChiKey: OJMKAQZLZNNVTG-UHFFFAOYSA-N

物化性质

• 熔点：
  220-222℃
• 密度：
  1.810

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  117
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险等级：
  TOXIC, OXIDIZER
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Amino-1,2,5-thiadiazole-3-carboxylic acid
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-Amino-1,2,5-thiadiazole-3-carboxylic acid
CAS number: 2829-58-5

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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: C3H3N3O2S
Molecular weight: 145.1

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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：

  乙酸乙酯 、 4-氨基-(1,2,5)-噻二唑-3-甲酸 在 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 2.0h， 生成 4-氨基-(1,2,5)-噻二唑-3-甲酸乙酯
  参考文献：
  名称：

  [EN] HERBICIDAL COMPOUNDS
  [FR] COMPOSÉS HERBICIDES

  摘要：

  本发明涉及公式（I）的除草杂环烷基氧取代的杂环/苯基衍生物，以及用于制备这种衍生物的过程和中间体。本发明还涉及包含这种衍生物的除草剂组合物，以及利用这些化合物和组合物控制不良植物生长的用途；特别是在有用植物作物中控制杂草的用途。

  公开号：

  WO2016174075A1
• 作为产物：
  描述：

  4-amino-[1,2,5]thiadiazole-3-carboxylic acid anilide 在 氢氧化钾 作用下， 生成 4-氨基-(1,2,5)-噻二唑-3-甲酸
  参考文献：
  名称：

  Thiadiazoles. II. Formation of 4-Amino-1,2,5-thiadiazole-3-carboxylic Acid and Its Derivatives by Ring-Cleavage of [1,2,5]Thiadiazolo[3,4-d]pyrimidin-7(6H)-one^1,2

  摘要：

  DOI：

  10.1021/jo01041a013

文献信息

• Modulators of indoleamine 2,3-dioxygenase and methods of using the same
  申请人：Combs P. Andrew

  公开号：US20060258719A1

  公开（公告）日：2006-11-16

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及色氨酸2,3-二氧化酶（IDO）的调节剂，以及其组合物和药用方法。
• [EN] SUBSTITUTED N-HYDROXYAMIDINOHETEROCYCLES AS MODULATORS OF INDOLEAMINE 2,3- DIOXYGENASE<br/>[FR] N-HYDROXYAMIDINOHÉTÉROCYCLES SUBSTITUÉS EN TANT QUE MODULATEURS DE L'INDOLÉAMINE 2,3-DIOXYGÉNASE
  申请人：PHENEX DISCOVERY VERWALTUNGS GMBH

  公开号：WO2018083241A1

  公开（公告）日：2018-05-11

  The invention provides modulators of indoleamine 2,3-dioxygenase (IDO1) and their use in the prophylaxis and/or treatment of IDO1-mediated diseases. Specifically, the present invention provides compounds according to Formula (I) an enantiomer, diastereomer, tautomer or pharmaceutically acceptable salt thereof.

  本发明提供了吲哚胺2,3-双加氧酶（IDO1）的调节剂及其在预防或治疗IDO1介导的疾病中的用途。具体而言，本发明提供的是符合公式（I）的化合物、其对应的手性异构体、对映异构体、互变异构体或药用可接受的盐。
• Synthesis of fused [1,2,6]thiadiazine 1,1-dioxides as potential transition-state analog inhibitors of xanthine oxidase and guanase
  作者：Rich B. Meyer、Edward B. Skibo

  DOI：10.1021/jm00194a011

  日期：1979.8

  Ring closure of ethyl 3-aminopyrazole-4-carboxylate with sulfamoyl chloride gave 1,7-dihydropyrazolo[3,4-c][1,2,6]thiadiazine-4(3H)-one 2,2-dioxide. The corresponding 4-amino analogue of this new heterocyclic ring system was similarly prepared from 3-aminopyrazole-4-carbonitrile. Treatment of 4,5,6-triamino-2H-1,2,6-thiadiazine 1,1-dioxide with N-thionylaniline gave a derivative of another new ring

  用氨磺酰氯将3-氨基吡唑-4-羧酸乙酯闭环，得到1,7-二氢吡唑并[3,4-c] [1,2,6]噻二嗪-4（3H）-1,2-二氧化物。该新的杂环系统的相应的4-氨基类似物类似地由3-氨基吡唑-4-腈制备。用N-亚硫酰苯胺处理4,5,6-三氨基-2H-1,2,6-噻二嗪1,1-二氧化物得到另一种新的环系统的衍生物7-氨基-4H- [1,2,5]噻二唑[3,4-c] [1,2,6]噻二嗪5,5-二氧化物。这些化合物以及相应的4-氨基-和4-羟基咪唑[4,5-c] [1,2,6]噻二嗪2,2-二氧化物被检测为潜在的黄嘌呤氧化酶和鸟嘌呤氨基水解酶的过渡态类似物抑制剂。其中两种化合物与鸟嘌呤氨基水解酶的Ki值约为2x 10（-4）M，
• MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE AND METHODS OF USING THE SAME
  申请人：Combs Andrew P.

  公开号：US20110311479A1

  公开（公告）日：2011-12-22

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及吲哚胺2,3-二氧化酶(IDO)的调节剂，以及其组成物和制药方法。
• Modulators of indoleamine 2,3-dioxygenase and methods of using the same for treating cancer
  申请人：Combs Andrew P.

  公开号：US08372870B2

  公开（公告）日：2013-02-12

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及吲哚胺2,3-二氧化酶(IDO)的调节剂，以及其组成物和制药方法。