7-氨基-2-(甲基磺酰基)[1,2,4]噻唑并-[1,5-a]嘧啶-6-羧酸 | 113967-71-8

• 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: 7-氨基-2-(甲基磺酰基)[1,2,4]噻唑并-[1,5-a]嘧啶-6-羧酸
• 英文名称: 5-Amino-2-methylthio-1,2,4-triazolo<1,5-a>pyrimidine-6-carboxylic Acid
• 英文别名: 7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid；7-Amino-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid；7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• CAS: 113967-71-8
• 化学式: C₇H₇N₅O₂S
• mdl: MFCD00067817
• 分子量: 225.231
• InChiKey: LGVRZGGAFXBZNJ-UHFFFAOYSA-N

物化性质

• 熔点：
  275°
• 沸点：
  275°C
• 密度：
  1.90±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

SDS

Name:	7-Amino-2-(methylthio)[1 2 4]triazolo[1 5-a]pyrimidine-6-carboxylic Material Safety Data Sheet
Synonym:
CAS:	113967-71-8

Section 1 - Chemical Product MSDS Name:7-Amino-2-(methylthio)[1 2 4]triazolo[1 5-a]pyrimidine-6-carboxylic Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
113967-71-8	7-Amino-2-(methylthio)[1,2,4]triazolo[	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 113967-71-8: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 278 - 281 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: C7H7N5O2S
Molecular Weight: 225

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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# 113967-71-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
7-Amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 113967-71-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113967-71-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113967-71-8 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：

  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
• 作为产物：
  描述：

  sodium;7-amino-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate 、 盐酸 以80%的产率得到
  参考文献：
  名称：

  REITER, JOZSEF;PONGO, LASZLO;DVORTSAK, PETER, J. HETEROCYCL. CHEM., 24,(1987) N 4, 1149-1154

  摘要：

  DOI：

文献信息

• Triorganotin(IV) derivatives of 7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid. Synthesis, spectroscopic characterization, in vitro antimicrobial activity and X-ray crystallography
  作者：Giuseppe Ruisi、Loredana Canfora、Giuseppe Bruno、Archimede Rotondo、Teresa F. Mastropietro、Eugenio A. Debbia、Maria A. Girasolo、Bartolomeo Megna

  DOI：10.1016/j.jorganchem.2009.11.019

  日期：2010.2

  Triorganotin(IV) complexes of the 7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (HL), Me3SnL(H2O), (1), [n-Bu3SnL]2(H2O), (2), Ph3SnL(MeOH), (3), were synthesized by reacting the amino acid with organotin(IV) hydroxides or oxides in refluxing methanol. The complexes have been characterized by elemental analysis, 1H, 13C and 119Sn NMR, IR, Raman and 119Sn Mössbauer spectroscopic

  7-氨基-2-（甲硫基）[1,2,4]三唑并[1,5-a]嘧啶-6-羧酸（HL），Me 3 SnL（H 2 O）的三有机锡（IV）络合物，通过使氨基酸与有机锡（IV）的氢氧化物或氧化物回流反应，合成了（1）[ n -Bu 3 SnL] 2（H 2 O），（2），Ph 3 SnL（MeOH），（3）甲醇。该复合物已通过元素分析，1 H，13 C和119 Sn NMR，IR，拉曼和119进行了表征SnMössbauer光谱技术。获得化合物（2）和（3）的单晶X射线衍射数据。Ph 3 SnL（MeOH）呈三角双锥体结构，其赤道平面上的有机基团和配位体分子占据的轴向位置（通过羧酸盐与锡配位）和溶剂分子MeOH配位。根据分析和光谱数据，对Me 3 SnL（H 2 O）提出了类似的结构。三丁基锡（IV）衍生物[ n -Bu 3 SnL] 2（H 2O）的特征在于两个不同的锡位点，它们具有相似的tbp几
• Synthesis, spectroscopic characterization and antiproliferative activity of two platinum(II) complexes containing N-donor heterocycles
  作者：S. Rubino、V. Di Stefano、A. Attanzio、L. Tesoriere、M.A. Girasolo、F. Nicolò、G. Bruno、S. Orecchio、G.C. Stocco

  DOI：10.1016/j.ica.2014.03.028

  日期：2014.7

  ) shows that Pt(II) ion has a square planar geometry with N(3) bonded heterocycle ligand, two cis chloride anions and S-bonded dimethylsulfoxide. The antiproliferative activity of complexes ( 1 ) and ( 2 ) has been tested in vitro against HepG2 human hepatoma cells and non-malignant human-derived hepatic cells (Chang). Complex ( 1 ), cis -[PtCl 2 (DMSO)HL]·2DMSO, was effective inducer of apoptotic

  摘要新型Pt（II），顺式-[PtCl 2（DMSO）HL]·2DMSO（1）的单核络合物，其中HL = 7-氨基-2-（甲硫基）[1,2,4]三唑[1,5] -a]嘧啶-6-羧酸和Pt（bdt）Cl 2（2），其中bdt = [2,4-双（5,6-二苯基-1,2,4-三嗪-3基）-吡啶]通过元素分析，IR和1 H NMR光谱以及X射线晶体学衍射分析来合成并表征。（1）的分子结构表明，Pt（II）离子具有N（3）键合的杂环配体，两个顺式氯阴离子和S键合的二甲基亚砜的正方形平面几何形状。复合物（1）和（2）的抗增殖活性已经在体外针对HepG2人肝癌细胞和非恶性人源性肝细胞（Chang）进行了测试。配合物（1），顺式-[PtCl 2（DMSO）HL]·2DMSO，HBV是HepG2细胞凋亡的有效诱导剂，其细胞毒活性高于顺铂。凋亡作用与质膜磷脂酰丝氨酸的外在化有关。
• 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。