1H-1,2,4-三氮唑-3-羧酸 | 4928-87-4

• 物质功能分类: 生物化工 - 生化试剂 - 激动剂抑制剂
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1H-1,2,4-三氮唑-3-羧酸
• 中文别名: 1H-1,2,4-三氮唑-3-甲酸；1H-1,2,4-三唑-3-羧基酸；1,2,4-三氮唑-3-羧酸；1,2,4-三唑-3-羧酸
• 英文名称: 1,2,4-triazole-3-carboxylic acid
• 英文别名: 1H-1,2,4-triazole-3-carboxylic acid；1,2,4-Triazol-carbonsaeure-(3)；1H-1,2,4-triazole-5-carboxylic acid
• CAS: 4928-87-4
• 化学式: C₃H₃N₃O₂
• mdl: MFCD00078268
• 分子量: 113.076
• InChiKey: LJVQHXICFCZRJN-UHFFFAOYSA-N

物化性质

• 熔点：
  132-136 °C
• 沸点：
  444.6±28.0 °C(Predicted)
• 密度：
  1.694±0.06 g/cm3(Predicted)
• 溶解度：
  碱性溶液（微溶）、DMSO（微溶、超声处理）、甲醇（微溶、加热、

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  8
• 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：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2933990090
• 安全说明：
  S26,S36/37
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件：室温且干燥

SDS

Name:	Methyl 1 2 4-Triazole-3-Carboxylate 95% (Titr.) Material Safety Data Sheet
Synonym:	None
CAS:	4928-87-4

Section 1 - Chemical Product MSDS Name:Methyl 1 2 4-Triazole-3-Carboxylate 95% (Titr.) Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4928-87-4	Methyl 1,2,4-Triazole-3-Carboxylate	95	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4928-87-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 133.00 - 144.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C3H3N3O2
Molecular Weight: 113.08

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases, carbon dioxide, calcium oxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4928-87-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 1,2,4-Triazole-3-Carboxylate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 4928-87-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4928-87-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4928-87-4 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：

  1H-1,2,4-三氮唑-3-羧酸 生成 1H-1,2,4-三唑
  参考文献：
  名称：

  Andreocci, Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1891, vol. <4>7 II, p. 462

  摘要：

  DOI：
• 作为产物：
  描述：

  4-cyclohexyl-1-(1,2,4-triazol-3-yl-carbonyl)-thiosemicarbazide 在 盐酸 、 水 作用下， 反应 5.0h， 生成 1H-1,2,4-三氮唑-3-羧酸
  参考文献：
  名称：

  1-唑啉-4-芳基/烷基-氨基硫脲环化方向的研究

  摘要：

  对四个系列的1-唑啉-4-芳基/烷基-氨基硫脲进行了唑基对分子内环化能力的影响及其方向的研究。发现对于在 N-1 个氮原子上具有三唑、咪唑或吡咯部分的 4-芳基/烷基-氨基硫脲，在碱性和酸性介质中，可能的产物仅为 s-三唑。仅针对一系列 1-(4-甲基-1,2,3-噻二唑-5-基-羰基)-4- 1-唑基-4-芳基/烷基-氨基硫脲成功脱氢环化生成噻二唑芳基/烷基氨基硫脲。可以推测，1-唑啉-4-芳基/烷基-氨基硫脲的氧原子pKa值的测定可能是预测脱氢环化形成噻二唑的可能性的非常有价值的参数。© 2010 威利期刊公司。杂原子化学 21:521–532, 2010; 在 wileyonlinelibrary.com 上在线查看这篇文章。DOI 10.1002/hc.20643

  DOI：

  10.1002/hc.20643
• 作为试剂：
  描述：

  二氧化碳 在 1H-1,2,4-三氮唑-3-羧酸 、 copper(ll) sulfate pentahydrate 、 cobalt(II) chloride hexahydrate 、 potassium hydrogencarbonate 作用下， 以 水 为溶剂， 20.0 ℃ 、100.0 kPa 条件下， 生成 甲酸 、 乙醇 、 乙烯 、 一氧化碳
  参考文献：
  名称：

  Machine-Learning-Guided Discovery and Optimization of Additives in Preparing Cu Catalysts for CO₂ Reduction

  摘要：

  DOI：

  10.1021/jacs.1c00339

文献信息

• 一种1-甲基-1H-1,2,4-三唑-3-甲酸甲酯的制备方法
  申请人：上海晋鲁医药科技有限公司

  公开号：CN113321622B

  公开（公告）日：2022-06-24

  本发明公开了一种1‑甲基‑1H‑1,2,4‑三唑‑3‑甲酸甲酯的制备方法，属于有机合成技术领域。以氨基胍碳酸氢盐和草酸为原料，加入无机强碱环合得到3‑氨基三氮唑‑5‑羧酸，接着在酸性条件下与亚硝酸钠反应得到重氮盐再与次磷酸反应得到1,2,4‑三氮唑‑3‑羧酸，随后与甲基化试剂反应得到1‑甲基‑1H‑1,2,4‑三唑‑3‑甲酸甲酯。本发明操作简明，原料易得，经济适用性强。
• [EN] 3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA 3-PHOSPHOGLYCÉRATE DÉSHYDROGÉNASE) ET LEURS UTILISATIONS
  申请人：RAZE THERAPEUTICS INC

  公开号：WO2016040449A1

  公开（公告）日：2016-03-17

  The present invention provides compounds, compositions and methods useful for treating a variety of diseases, disorders or conditions, associated with PHGDH.

  本发明提供了一种用于治疗与PHGDH相关的各种疾病、疾病或病况的化合物、组合物和方法。
• DERIVATIVES OF N-ACYL-N'-PHENYLPIPERAZINE USEFUL (INTER ALIA) FOR THE PROPHYLAXIS OR TREATMENT OF DIABETES
  申请人：Kasai Shizuo

  公开号：US20120071489A1

  公开（公告）日：2012-03-22

  The present invention relates to a compound represented by the formula wherein each symbol is as defined in the present specification, which has a superior RBP4-lowering action and is useful as a pharmaceutical composition for the prophylaxis or treatment of a disease or condition mediated by an increase in RBP4.

  本发明涉及一种化合物，其化学式如下所示，其中每个符号如本说明书中所定义，该化合物具有优越的降低RBP4作用，并且可用作预防或治疗由RBP4增加介导的疾病或病况的药物组合物。
• [EN] BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY<br/>[FR] COMPOSÉS HÉTÉROARYLE BICYCLIQUES UTILES EN TANT QU'INHIBITEURS DE LA VOIE DE SIGNALISATION PAR-2
  申请人：VERTEX PHARMA

  公开号：WO2016154075A1

  公开（公告）日：2016-09-29

  The compounds of formula I, wherein the variables are as defined herein, and pharmaceutically acceptable salts thereof are useful as inhibitors of the PAR-2 signaling pathway. The compounds of formula I and pharmaceutically acceptable compositions comprising such compounds can be employed for treating various diseases, disorders, and conditions.

  式I的化合物，其中变量如本文所定义，并且其药学上可接受的盐可用作PAR-2信号通路的抑制剂。式I的化合物和包含这些化合物的药学上可接受的组合物可用于治疗各种疾病、疾病和症状。
• 咪唑酮类衍生物、其药物组合物和用途
  申请人：北京富龙康泰生物技术有限公司

  公开号：CN104411706B

  公开（公告）日：2016-11-16

  本申请涉及咪唑酮类化合物、其药学可接受的盐、溶剂化物、多晶形物或前药，还涉及包含上述物质的药物组合物和用于预防和治疗蛋白激酶相关性疾病如癌症、代谢疾病、心血管疾病等的用途。