3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

C13H13BrFN5O4S2

CAS348635-87-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Warning

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Identification

CAS Number
348635-87-0
EC Number
672-776-4
UN Number
3077
Index Number
616-224-00-2
PubChem CID
10238657

Physical-chemical properties

Molecular Formula
C13H13BrFN5O4S2
Molar Mass
466.30 g/mol
IUPAC Name
3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide

Chemical Identifiers

InChI
InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
InChI Key
BREATYVWRHIPIY-UHFFFAOYSA-N

Overview

3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide (CAS 348635-87-0) is a halogenated indole-triazole compound with sulfonamide functionality and potential carcinogenic properties. This complex organosulfur compound features a distinctive molecular structure combining multiple heterocyclic rings with halogen substituents. The presence of both bromine and fluorine atoms, along with the indole core substituted at the 3-bromo-6-fluoro-2-methyl positions, contributes to its unique chemical behavior and biological activity profile. The molecule incorporates a 1,2,4-triazole ring system connected via a sulfonyl linker to the indole moiety, with an additional N,N-dimethylsulfonamide group enhancing its pharmacological properties. From a safety perspective, this compound requires careful handling due to its Category 2 carcinogenicity classification and eye irritation potential. The substance also presents significant environmental concerns with acute and chronic aquatic toxicity classifications, necessitating appropriate containment measures during use and disposal. Transportation falls under ADR Class 9 miscellaneous dangerous goods, reflecting its specialized handling requirements. Industrial applications typically focus on pharmaceutical research and development, where compounds sharing structural similarities with substances like 6-amino-N-methylnaphthalene-2-sulfonamide serve as important synthetic intermediates. The compound finds use in agrochemical synthesis and specialized chemical manufacturing processes requiring precise molecular modifications. Its unique combination of halogenated indole and triazole functionalities makes it valuable for developing novel bioactive molecules. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for research institutions and industrial customers across European markets.

Safety & Classification

Warning
Classification:

Carc. 2; Eye Irrit. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H351

Suspected of causing cancer.

H319

Causes serious eye irritation.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Eye Contact

Irritant

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +P313Get medical advice/attention.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameAmisulbrom (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is an organofluorine compound with the molecular formula C13H13BrFN5O4S2 and CAS number 348635-87-0. This chemical features a complex structure containing bromine, fluorine, indole, triazole, and sulfonamide functional groups. With a molecular weight of 466.3 g/mol, it is classified as a potential carcinogen (Category 2) and poses environmental hazards to aquatic life.

What are the physicochemical properties of 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

This compound is a solid organofluorine substance with a molecular weight of 466.3 g/mol and molecular formula C13H13BrFN5O4S2. The presence of multiple heteroatoms (bromine, fluorine, nitrogen, sulfur, oxygen) in its structure suggests limited water solubility and moderate polarity. The compound's physical appearance, exact melting point, and specific solubility data require consultation of detailed technical specifications from the manufacturer.

What is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide used for?

This compound is primarily used in pharmaceutical research and development as an intermediate or active pharmaceutical ingredient. The complex heterocyclic structure containing indole, triazole, and sulfonamide moieties suggests potential applications in medicinal chemistry, particularly for developing therapeutic agents. Its specific fluorine and bromine substitutions may enhance biological activity or metabolic stability in drug development processes.

How to safely handle 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its potential carcinogenic properties and eye irritation risk. Work should be conducted in well-ventilated areas or under fume extraction systems. Avoid skin and eye contact, inhalation, and ingestion. Follow good laboratory practices and ensure proper training before handling this substance.

How to properly store 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

Store this compound in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers tightly sealed and properly labeled. Due to its potential carcinogenic properties, store in designated areas with restricted access. Maintain storage temperatures as specified by the manufacturer and ensure compatibility with storage materials. Keep away from incompatible substances and ensure proper inventory management.

What to do in case of contact with 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

In case of skin contact, immediately wash with plenty of soap and water for at least 15 minutes. For eye contact, rinse immediately with clean water for at least 15 minutes and seek medical attention due to its eye irritant properties. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for specific first aid measures.

How to properly dispose of 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

Disposal must comply with local, national, and international regulations for hazardous waste due to its potential carcinogenic properties and environmental hazards. Contact licensed waste disposal companies specialized in pharmaceutical and hazardous chemical waste. Do not dispose of in regular waste streams or sewage systems. Consider incineration at authorized facilities with appropriate emission controls. Maintain proper documentation of disposal activities.

How to transport 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide?

This substance is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III, indicating moderate transport hazards. Use appropriate packaging materials and labeling according to ADR regulations. Ensure proper documentation including transport documents and emergency response information. Vehicles must comply with ADR requirements for Class 9 substances. Handle packages carefully to prevent damage during transport.

Is 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide subject to special regulations?

This substance is regulated under EU CLP Regulation as a Category 2 carcinogen and environmental hazard, requiring specific labeling with GHS08, GHS07, and GHS09 pictograms. It falls under REACH registration requirements for chemical substances. The compound is not currently listed as an SVHC (Substance of Very High Concern). Compliance with occupational exposure limits and environmental protection measures is mandatory.

Where to buy 3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide in Europe?

OYSI serves as a reliable European distributor for this specialized pharmaceutical intermediate, providing access to high-quality chemical products across European markets. As an established chemical distributor, OYSI ensures proper handling, documentation, and compliance with European regulations. Contact OYSI directly for availability, specifications, and regulatory documentation. Professional customers can benefit from technical support and regulatory guidance for their specific applications.

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3-(3-bromo-6-fluoro-2-methylindol-1-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-sulfonamide is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

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