2-氨基-4-噻唑乙酸甲酯 | 64987-16-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-氨基-4-噻唑乙酸甲酯
• 中文别名: 2-(2-氨基噻唑-4-基)乙酸甲酯；2-(2-氨基-1,3-噻唑-4-YL)乙酸甲酯；氨基噻唑乙酸甲酯；甲基2-(2-氨基噻唑-4-基)乙酸酯
• 英文名称: methyl 2-(2-aminothiazol-4-yl)acetate
• 英文别名: methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
• CAS: 64987-16-2
• 化学式: C₆H₈N₂O₂S
• mdl: MFCD00129969
• 分子量: 172.208
• InChiKey: XTQKFBGFHDNUFY-UHFFFAOYSA-N

物化性质

• 熔点：
  112-116 °C(lit.)
• 沸点：
  307.3±17.0 °C(Predicted)
• 密度：
  1.353±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  93.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保持贮藏器密封，并将其放入一个紧密封装的容器中。存放在阴凉、干燥的地方。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CAS number: 64987-16-2

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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.
Storage: Store in closed vessels, refrigerated.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H8N2O2S
Molecular weight: 172.2

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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

制备方法与用途

2-氨基-4-噻唑乙酸甲酯是一种用于有机合成的原料化合物。

反应信息

• 作为反应物：
  描述：

  2-氨基-4-噻唑乙酸甲酯 在 氢氧化钾 、 盐酸羟胺 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以70%的产率得到2-(2-amino-thiazol-4-yl)-N-hydroxy-acetamide
  参考文献：
  名称：

  Design and Synthesis of Heterocyclic Hydroxamic Acid Derivatives as Inhibitors ofHelicobacterpyloriUrease

  摘要：

  Helicobacter pylori produces ammonia to help counter the acidic environment in the human stomach. The production of ammonia, essential for the microorganism's survival and virulence, is the product of enzymatic conversion of urea by the H. pylori's urease. Inhibition of urease activity by dipeptide hydroxamic acids has previously been demonstrated using a variety of fluorides, thiols and hydroxamic acids. Studies employing computer-aided drug design techniques have been utilized to suggest a novel series of heterocyclic hydroxamic acid derivatives as potential as urease inhibitors. The heterocyclic compounds 7a,b, 10b, 12b, 16b, and 19b have been designed, synthesized, and preliminarily tested as dipeptide mimics which offer a structure that is more biologically stable than that of the reported dipeptide inhibitors.

  DOI：

  10.1081/scc-120021024
• 作为产物：
  描述：

  甲醇 、 2-氨基噻唑-4-乙酸 反应 1.5h， 生成 2-氨基-4-噻唑乙酸甲酯
  参考文献：
  名称：

  吡喹酮磺胺衍生物作为抗血吸虫药物的开发

  摘要：

  摘要 血吸虫病是一种被忽视的寄生虫病，由血吸虫属的吸虫引起的寄生虫病几乎空无一物，除吡喹酮 (PZQ) 外，人们敦促寻找新的替代品来对抗这种感染。曼氏血吸虫碳酸酐酶(SmCA) 可能是对抗这种线虫的新靶点。在这里，我们提出了带有伯磺酰胺基团的新 PZQ 衍生物，以获得混合药物。评估了所有化合物对人类和血吸虫 CAs 的抑制谱，获得了 SmCA 和 hCA II 与一些抑制剂的加合物的 X 射线晶体数据，从而了解导致活性的主要结构因素。这些化合物在体外显示出对未成熟和成人的抑制作用S. mansoni，但需要进一步优化以提高活性。

  DOI：

  10.1080/14756366.2022.2078970

文献信息

• [EN] NLRP MODULATORS<br/>[FR] MODULATEURS DE NLRP
  申请人：NOVARTIS INFLAMMASOME RES INC

  公开号：WO2020010140A1

  公开（公告）日：2020-01-09

  In one aspect, compounds of Formula AA, or a pharmaceutically acceptable salt thereof, are featured: or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.

  在一个方面，公式AA的化合物或其药用可接受盐被描述：或其药用可接受盐，其中在公式A中显示的变量可以如本文中的任何地方所定义。
• [EN] 1,3 DI-SUBSTITUTED CYCLOBUTANE OR AZETIDINE DERIVATIVES AS HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE INHIBITORS<br/>[FR] DÉRIVÉS D'AZÉTIDINE OU DE CYCLOBUTANE 1,3-DISUBSTITUÉS UTILISÉS COMME INHIBITEURS DE LA PROSTAGLANDINE D SYNTHASE HÉMATOPOÏÉTIQUE (H-PGDS)
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2018069863A1

  公开（公告）日：2018-04-19

  A compound of formula (I), wherein R, R1, R2, R3, Y, Y1, a, X, and Z are as defined herein. The compounds of the present invention are inhibitors of hematopoietic prostaglandin D synthase (H-PGDS) and can be useful in the treatment of Duchenne Muscular Dystrophy. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting H-PGDS activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  式（I）的化合物，其中R、R1、R2、R3、Y、Y1、a、X和Z的定义如本文所述。本发明的化合物是造血前列腺素D合成酶（H-PGDS）的抑制剂，可用于治疗杜兴氏肌肉萎缩症。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物来抑制H-PGDS活性和治疗相关疾病的方法。
• Para-aryl or heterocyclic substituted phenyl glucokinase activators
  申请人：——

  公开号：US20020002190A1

  公开（公告）日：2002-01-03

  Para-aryl or heteroaryl substituted phenyl amides which are active as glucokinase activators to increase insulin secretion which makes them useful for treating type II diabetes.

  对于糖激酶激活剂活性的对-芳基或杂芳基取代的苯酰胺，可以增加胰岛素分泌，因此对治疗II型糖尿病有用。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：STEP PHARMA S A S

  公开号：WO2019106156A1

  公开（公告）日：2019-06-06

  Compounds of formula (I): (I) and related aspects.

  式(I)的化合物及相关方面。
• Heteroaromatic glucokinase activators
  申请人：——

  公开号：US20010039344A1

  公开（公告）日：2001-11-08

  2,3-Di-substituted N-heteroaromatic propionamides with said substitution at the 2-position being a substituted phenyl group and at the 3-position being a cycloalkyl ring, said propionamides being glucokinase activators which increase insulin secretion in the treatment of type II diabetes.

  2,3-二取代N-杂环丙酰胺，其中2-位取代为取代苯基，3-位取代为环烷基环，这些丙酰胺是葡萄糖激酶激活剂，可增加胰岛素分泌，用于治疗2型糖尿病。