1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

C36H44N4O8S4

CAS52667-88-6
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
52667-88-6
EC Number
414-030-0
UN Number
3077
Index Number
613-189-00-5
PubChem CID
2802555

Physical-chemical properties

Molecular Formula
C36H44N4O8S4
Molar Mass
789.00 g/mol
IUPAC Name
1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

Chemical Identifiers

InChI
InChI=1S/C36H44N4O8S4/c1-29-5-13-33(14-6-29)49(41,42)37-21-23-38(50(43,44)34-15-7-30(2)8-16-34)25-27-40(52(47,48)36-19-11-32(4)12-20-36)28-26-39(24-22-37)51(45,46)35-17-9-31(3)10-18-35/h5-20H,21-28H2,1-4H3
InChI Key
SKTWVKMQYXXWNY-UHFFFAOYSA-N

Overview

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (CAS 52667-88-6) is a macrocyclic tetraaza compound featuring four tosyl protecting groups with molecular formula C36H44N4O8S4. This specialized macrocyclic compound represents a protected form of cyclen (1,4,7,10-tetraazacyclododecane), where all four nitrogen atoms are substituted with 4-methylphenylsulfonyl (tosyl) groups. The tosyl-protected cyclen derivative serves as a crucial intermediate in the synthesis of various chelating agents and metal complexes. With its molecular weight of 789 g/mol, this compound exhibits the characteristic stability and selectivity associated with 12-membered tetraaza macrocycles while maintaining the synthetic versatility provided by the tosyl protecting groups. The compound's safety profile requires careful handling due to its classification as a skin sensitizer (Skin Sens. 1) and its potential environmental impact, being classified as acutely and chronically hazardous to aquatic life (Aquatic Acute 1, Aquatic Chronic 1). The Warning signal word and associated GHS07 and GHS09 pictograms indicate the need for appropriate personal protective equipment and environmental precautions during handling and storage. Its ADR Class 9 classification as a miscellaneous dangerous substance reflects these combined health and environmental considerations. Industrial applications primarily focus on pharmaceutical intermediate synthesis, where the tosyl groups can be selectively removed to generate cyclen derivatives for metal chelation applications. The compound also finds use in coordination chemistry research and as a building block for contrast agents. Unlike simpler compounds such as 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine, this macrocyclic structure offers unique three-dimensional chelating properties essential for specialized applications. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European customers requiring high-quality pharmaceutical and research-grade materials.

Safety & Classification

Warning
Classification:

Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H317

May cause an allergic skin reaction.

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

Skin Contact

Irritant

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +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 Name1,4,7,10-Tetrakis(p-toluensulfonyl)-1,4,7,10-tetraazacyclododecan
Marine PollutantNo

Frequently Asked Questions

What is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is a complex organic compound with CAS number 52667-88-6. This chemical features a twelve-membered cyclic structure containing four nitrogen atoms (tetrazacyclododecane ring) with four methylphenylsulfonyl substituents. With a molecular formula of C36H44N4O8S4 and molecular weight of 789 g/mol, it belongs to the class of sulfonamide derivatives and is primarily used in specialized chemical applications requiring precise molecular recognition properties.

What are the physicochemical properties of 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is a solid compound at room temperature with a molecular weight of 789 g/mol. The compound contains multiple aromatic rings and sulfonyl groups, suggesting limited water solubility but potential solubility in organic solvents. Its cyclic tetrazacyclododecane structure with bulky substituents indicates a rigid, three-dimensional molecular geometry. The presence of sulfur and nitrogen atoms contributes to its chemical reactivity and coordination properties.

What is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane used for?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane serves as a specialized chemical intermediate in pharmaceutical research and advanced organic synthesis. Its tetrazacyclododecane core structure makes it valuable for developing metal chelating agents, molecular recognition systems, and specialized catalysts. The compound is commonly used in academic research, fine chemical manufacturing, and as a building block for more complex molecules requiring precise stereochemical control and coordination properties in specialized industrial applications.

How to safely handle 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane requires careful handling due to its skin sensitization potential (Skin Sens. 1). Always wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to minimize exposure. Avoid direct skin contact and inhalation. Wash hands thoroughly after handling and ensure proper training on the material safety data sheet before use.

How to properly store 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane should be stored in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers tightly closed and properly labeled. Due to its aquatic toxicity classification, ensure storage areas have appropriate containment measures to prevent environmental release. Store away from incompatible materials and maintain ambient temperature conditions. Regular inspection of containers for damage or leakage is recommended to ensure continued safe storage.

What to do in case of contact with 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

Immediate action is required if contact occurs with 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane due to its skin sensitization properties. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. If eye contact occurs, flush immediately with clean water for 15 minutes. In case of inhalation, move to fresh air. Seek medical attention if irritation persists or allergic reactions develop. Never induce vomiting if ingested.

How to properly dispose of 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane must be disposed of through authorized hazardous waste management facilities due to its aquatic toxicity classification. Never dispose of this material down drains, in regular waste, or release to the environment. Collect waste in appropriate, labeled containers and consult local environmental regulations for specific disposal requirements. Professional waste disposal companies specializing in chemical waste should handle the final disposal to ensure compliance with environmental protection standards.

How to transport 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is classified as ADR Class 9 (miscellaneous dangerous goods), Packing Group III for transportation. This classification requires appropriate packaging, labeling, and documentation for shipping. Containers must meet UN specification requirements and display proper hazard labels. Transportation must comply with ADR/RID regulations for road and rail transport. Professional logistics providers experienced in chemical transportation should handle shipments to ensure regulatory compliance and safe delivery.

Is 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane subject to specific regulations?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is subject to standard chemical regulations but is not classified as a SVHC (Substance of Very High Concern). It falls under REACH registration requirements in Europe and CLP classification due to its hazard properties (skin sensitization and aquatic toxicity). Users must comply with occupational safety regulations, environmental protection laws, and proper waste management requirements. Regular monitoring of regulatory updates is recommended as classification may evolve.

Where to buy 1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane in Europe?

1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is available through OYSI, a specialized European distributor of high-quality chemical products. As an established supplier of fine chemicals and research materials, OYSI provides this specialized compound to pharmaceutical companies, research institutions, and chemical manufacturers across Europe. Contact OYSI directly for availability, technical specifications, and regulatory documentation. Their experienced team can provide guidance on handling, storage, and compliance requirements for your specific application needs.

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1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane 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.