2-甲基硫代-1，2，4-噻唑嘧啶-7-胺 | 113967-74-1

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 中文名称: 2-甲基硫代-1，2，4-噻唑嘧啶-7-胺
• 英文名称: 5-Amino-2-methylthio-1,2,4-triazolo<1,5-a>pyrimidine
• 英文别名: 2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine；2-(Methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine；2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• CAS: 113967-74-1
• 化学式: C₆H₇N₅S
• mdl: MFCD00067819
• 分子量: 181.221
• InChiKey: FGMSPURIYNZJKH-UHFFFAOYSA-N

物化性质

• 密度：
  1.68±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  94.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  T
• 安全说明：
  S45
• 危险类别码：
  R25

SDS

Name:	2-(Methylthio)[1 2 4]triazolo[1 5-a]pyrimidin-7-amine 95+% Material Safety Data Sheet
Synonym:	5-Amino-2-methylthio-1,2,4-triazole[1,5a]pyrimidin
CAS:	113967-74-1

Section 1 - Chemical Product MSDS Name:2-(Methylthio)[1 2 4]triazolo[1 5-a]pyrimidin-7-amine 95+% Material Safety Data Sheet
Synonym:5-Amino-2-methylthio-1,2,4-triazole[1,5a]pyrimidin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
113967-74-1	2-(Methylthio)[1,2,4]triazolo[1,5-a]py	95+%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 113967-74-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 219 - 222 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H7N5S
Molecular Weight: 181.22

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 113967-74-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(Methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 113967-74-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113967-74-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113967-74-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基硫代-1，2，4-噻唑嘧啶-7-胺 在 硫酸 、 sodium nitrite 作用下， 生成 2-Methylthio-1,2,4-triazolo<1,5-a>pyrimidine-5(8H)-one
  参考文献：
  名称：

  在三唑上。VIII † 5-氨基-1,2,4-三唑与2-氰基-3-乙氧基丙烯酸乙酯和2-氰基-3-乙氧基丙烯腈的反应‡

  摘要：

  不同的5-氨基-3-Q-1 H -1,2,4-三唑1与2-氰基-3-乙氧基丙烯酸乙酯（5a）和2-氰基-3-乙氧基丙烯腈（5b）反应生成研究了5-氨基-或b型7-氨基-1,2,4-三唑并[1,5- a ]-嘧啶衍生物6-10。化合物6和9的结构分别通过中间体11a，12a，13a，14a，15a和16a降解为相应的衍生物17a和18a来证明。， 分别。分别根据其uv光谱分别与6a和9a的uv光谱相似，证明了衍生物7、8和10的结构。中间体19和20的分离有助于证明导致分别形成6a和9a的反应机理。在N-取代的5-氨基-1,2,4-三唑与5a的反应中，未形成预期的稠环产物。相反，获得了氨基丙烯酸酯22和24。“ Z ”-“ E”衍生物的异构体结构19，20，22和24，用它们的质子核磁共振光谱的帮助下证实。热力学稳定的22的“ Z ”异构体结构也借助于其质子耦合的cmr光谱得到证实。

  DOI：

  10.1002/jhet.5570240443
• 作为产物：
  描述：

  7-氨基-2-(甲基磺酰基)[1,2,4]噻唑并-[1,5-a]嘧啶-6-羧酸 以 二苯醚 为溶剂， 反应 3.0h， 以88%的产率得到2-甲基硫代-1，2，4-噻唑嘧啶-7-胺
  参考文献：
  名称：

  在三唑上。VIII † 5-氨基-1,2,4-三唑与2-氰基-3-乙氧基丙烯酸乙酯和2-氰基-3-乙氧基丙烯腈的反应‡

  摘要：

  不同的5-氨基-3-Q-1 H -1,2,4-三唑1与2-氰基-3-乙氧基丙烯酸乙酯（5a）和2-氰基-3-乙氧基丙烯腈（5b）反应生成研究了5-氨基-或b型7-氨基-1,2,4-三唑并[1,5- a ]-嘧啶衍生物6-10。化合物6和9的结构分别通过中间体11a，12a，13a，14a，15a和16a降解为相应的衍生物17a和18a来证明。， 分别。分别根据其uv光谱分别与6a和9a的uv光谱相似，证明了衍生物7、8和10的结构。中间体19和20的分离有助于证明导致分别形成6a和9a的反应机理。在N-取代的5-氨基-1,2,4-三唑与5a的反应中，未形成预期的稠环产物。相反，获得了氨基丙烯酸酯22和24。“ Z ”-“ E”衍生物的异构体结构19，20，22和24，用它们的质子核磁共振光谱的帮助下证实。热力学稳定的22的“ Z ”异构体结构也借助于其质子耦合的cmr光谱得到证实。

  DOI：

  10.1002/jhet.5570240443

文献信息

• Effective method for the synthesis of azolo[1,5-a]pyrimidin-7-amines
  作者：Denis A. Gazizov、Victor V. Fedotov、Evgeny B. Gorbunov、Evgeny N. Ulomskiy、Oleg S. Yeltsov、Gennady L. Rusinov、Vladimir L. Rusinov

  DOI：10.1007/s10593-019-02498-2

  日期：2019.6

  Condensation of aminoazoles with (2E)-(3-morpholin-4-yl)acrylonitrile and 3,3-diethoxypropionitrile was used to synthesize a series of azolo[1,5-a]pyrimidin-7-amines. It was established that the reactions with certain aminotriazoles gave mixtures of regioisomers: azolo[1,5-а]pyrimidin-7-amines and azolo[4,3-а]pyrimidin-5-amines.

  氨基唑与（2 E）-（3-吗啉-4-基）丙烯腈和3,3-二乙氧基丙腈的缩合反应用于合成一系列偶氮[1,5 - a ]嘧啶-7-胺。已经确定，与某些氨基三唑的反应产生了区域异构体的混合物：azolo [1,5 - α ]嘧啶-7-胺和azolo [4,3 - α ]嘧啶-5-胺。
• REITER, JOZSEF;PONGO, LASZLO;DVORTSAK, PETER, J. HETEROCYCL. CHEM., 24,(1987) N 4, 1149-1154
  作者：REITER, JOZSEF、PONGO, LASZLO、DVORTSAK, PETER

  DOI：——

  日期：——
• On triazoles.<b>VIII</b>The reaction of 5-amino-1,2,4-triazoles with ethyl 2-cyano-3-ethoxyacrylate and 2-cyano-3-ethoxyacrylonitrile
  作者：József Reiter、László Pongó、Péter Dvortsák

  DOI：10.1002/jhet.5570240443

  日期：1987.7

  The reaction of different 5-amino-3-Q-1H-1,2,4-triazoles 1 with ethyl 2-cyano-3-ethoxyacrylate (5a) and 2-cyano-3-ethoxyacrylonitrile (5b) to yield either the a type 5-amino-, or the b type 7-amino-1,2,4-triazolo[1,5-a]-pyrimidine derivatives 6–10 was studied. The structure of compounds 6 and 9 was proved by their degradation to the corresponding derivatives 17a and 18a, respectively, through intermediates

  不同的5-氨基-3-Q-1 H -1,2,4-三唑1与2-氰基-3-乙氧基丙烯酸乙酯（5a）和2-氰基-3-乙氧基丙烯腈（5b）反应生成研究了5-氨基-或b型7-氨基-1,2,4-三唑并[1,5- a ]-嘧啶衍生物6-10。化合物6和9的结构分别通过中间体11a，12a，13a，14a，15a和16a降解为相应的衍生物17a和18a来证明。， 分别。分别根据其uv光谱分别与6a和9a的uv光谱相似，证明了衍生物7、8和10的结构。中间体19和20的分离有助于证明导致分别形成6a和9a的反应机理。在N-取代的5-氨基-1,2,4-三唑与5a的反应中，未形成预期的稠环产物。相反，获得了氨基丙烯酸酯22和24。“ Z ”-“ E”衍生物的异构体结构19，20，22和24，用它们的质子核磁共振光谱的帮助下证实。热力学稳定的22的“ Z ”异构体结构也借助于其质子耦合的cmr光谱得到证实。