2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid

C3H4N4O2S

CAS57658-36-3

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Identification

CAS Number
57658-36-3
EC Number
260-884-0
UN Number
0448
PubChem CID
3034450

Physical-chemical properties

Molecular Formula
C3H4N4O2S
Molar Mass
160.16 g/mol
IUPAC Name
2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid

Chemical Identifiers

InChI
InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)
InChI Key
UOTQEHLQKASWQO-UHFFFAOYSA-N

Overview

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid (CAS 57658-36-3) is a specialized heterocyclic compound featuring both tetrazole and carboxylic acid functional groups with unique sulfur-containing properties. This distinctive chemical compound belongs to the tetrazole family, characterized by its five-membered ring containing four nitrogen atoms and one carbon atom, with an additional sulfanylidene group that imparts specific chemical reactivity. The molecular formula C3H4N4O2S and molecular weight of 160.16 g/mol reflect its compact yet functionally diverse structure. The presence of the acetic acid moiety attached to the tetrazole ring creates a bifunctional molecule with both acidic and heterocyclic properties, making it valuable for various industrial applications. The compound's tetrazole core provides excellent thermal stability and resistance to hydrolysis, while the carboxylic acid group offers versatility in chemical modifications and salt formation. Unlike simpler compounds such as nitric acid and urea, this tetrazole derivative exhibits enhanced stability under various reaction conditions. The sulfanylidene functionality adds unique coordination properties, distinguishing it from other tetrazole compounds in terms of metal-binding capabilities and biological activity. Primary industrial applications include its use as an intermediate in pharmaceutical synthesis, particularly in the development of tetrazole-based drugs and bioactive compounds. The compound also serves as a building block in agrochemical formulations and as a ligand in coordination chemistry for catalyst development. Additionally, its unique structure makes it valuable in materials science for the synthesis of specialized polymers and metal-organic frameworks. OYSI provides reliable access to 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid for European industrial customers requiring high-quality specialty chemicals for research and manufacturing applications.

Safety & Classification

No Hazard Classification

This substance is not classified as hazardous according to CLP Regulation (EC) No 1272/2008.

Transport (ADR)

UN Number0448
ADR Class1
Packing Group
Tunnel CodeE
Proper Shipping Name5-Mercaptotetrazol-1-essigsäure
Marine PollutantNo

Frequently Asked Questions

What is 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid is an organosulfur compound with the molecular formula C3H4N4O2S and CAS number 57658-36-3. This chemical features a tetrazole ring system linked to an acetic acid moiety through a nitrogen atom, with a sulfur substituent. With a molecular weight of 160.16 g/mol, it represents a specialized heterocyclic compound used in various chemical applications requiring tetrazole functionality.

What are the physicochemical properties of 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid exhibits properties typical of tetrazole derivatives with carboxylic acid functionality. The compound contains both polar acidic groups and heterocyclic nitrogen centers, influencing its solubility behavior. The presence of sulfur and multiple nitrogen atoms in the tetrazole ring affects its electronic properties and potential coordination capabilities. Specific physical properties such as melting point and exact solubility data should be confirmed through technical documentation.

What is 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid used for?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid serves as a specialized intermediate in pharmaceutical and fine chemical synthesis. The tetrazole moiety acts as a bioisostere for carboxylic acids in drug development, while the acetic acid portion provides additional functionalization opportunities. It may be utilized in the synthesis of bioactive compounds, coordination complexes, or as a building block for more complex heterocyclic structures in medicinal chemistry applications.

How to handle 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid safely?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid should be handled following standard laboratory safety protocols for organic chemicals. Wear appropriate personal protective equipment including safety glasses, gloves, and lab coat. Work in well-ventilated areas or under fume hoods to avoid inhalation. Avoid skin and eye contact, and prevent ingestion. While no specific hazard classifications are assigned, treat as potentially hazardous and follow good chemical hygiene practices during handling and processing.

How to store 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid correctly?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid should be stored in tightly sealed containers in a cool, dry place away from direct sunlight. Keep away from incompatible materials such as strong oxidizing agents, bases, and reducing agents. Store in original containers with proper labeling and maintain ambient temperature conditions. Ensure storage areas are well-ventilated and equipped with appropriate spill containment measures. Regular inventory checks help monitor container integrity and product stability.

What to do in case of contact with 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid?

In case of skin contact with 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid, immediately wash the affected area with plenty of water for at least 15 minutes and remove contaminated clothing. For eye contact, flush eyes thoroughly with water and seek medical attention if irritation persists. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek medical advice. Always consult safety data sheets for specific first aid measures.

How to dispose of 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid appropriately?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid waste must be disposed of according to local and national environmental regulations. Contact licensed waste disposal companies specialized in chemical waste management. Do not discharge into drains, water systems, or soil. Collect waste in appropriate containers, properly labeled with contents and hazard information. Small laboratory quantities may require specific treatment protocols. Consult local authorities and environmental agencies for approved disposal methods in your region.

How to transport 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid transport should follow general chemical shipping guidelines and applicable dangerous goods regulations. While specific ADR classification details are not provided, ensure proper packaging in leak-proof containers with appropriate labeling. Use authorized carriers experienced in chemical transportation. Verify documentation requirements and any special handling instructions with logistics providers. Comply with international shipping regulations including IATA for air transport and IMDG for maritime shipping when applicable.

Is 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid subject to particular regulations?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid is not classified as a Substance of Very High Concern (SVHC) under REACH regulation. However, it remains subject to standard European chemical legislation including REACH registration requirements and CLP classification and labeling obligations. Users must comply with workplace safety regulations and environmental protection measures. Check current regulatory status regularly as classifications may be updated. Consult official regulatory databases for the most current compliance requirements in your jurisdiction.

Where to buy 2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid in Europe?

2-(5-sulfanylidene-2H-tetrazol-1-yl)acetic acid is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides reliable supply chains across Europe with technical support and regulatory compliance assistance. Contact OYSI's sales team for availability, specifications, and pricing information. They offer various packaging sizes to meet different application requirements and ensure proper handling and delivery throughout European markets with comprehensive documentation support.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.