Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

C20H30N2O5S

ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

CAS82560-54-1
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
82560-54-1
EC Number
617-356-3
UN Number
2992
Index Number
006-088-00-7
PubChem CID
54886

Physical-chemical properties

Molecular Formula
C20H30N2O5S
Molar Mass
410.50 g/mol
IUPAC Name
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

Chemical Identifiers

InChI
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
InChI Key
FYZBOYWSHKHDMT-UHFFFAOYSA-N

Overview

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate (CAS 82560-54-1) is a complex organic compound featuring benzofuran structure with significant toxicological properties. This specialized chemical compound, with molecular formula C20H30N2O5S and molecular weight of 410.5 g/mol, represents a sophisticated benzofuran derivative incorporating sulfur and nitrogen functionalities within its molecular architecture. The compound is characterized by its complex structural framework combining an ethyl ester group, a dimethyl-substituted benzofuran ring system, and multiple heteroatom-containing linkages that contribute to its unique chemical behavior and biological activity profile. From a safety perspective, this substance requires careful handling protocols due to its classification under multiple hazard categories. The compound exhibits reproductive toxicity (Repr. 2), acute toxicity properties (Acute Tox. 3 and 4), and significant environmental hazards with both acute and chronic aquatic toxicity classifications. These safety characteristics necessitate appropriate personal protective equipment and controlled storage conditions, similar to other nitrogen-containing compounds like N-methylaniline which also requires specialized handling procedures. The compound's complex molecular structure makes it particularly valuable in pharmaceutical research and development applications, where its benzofuran core and multiple functional groups can serve as building blocks for drug discovery programs. Additionally, it finds utility in specialty chemical synthesis processes and advanced materials research where its unique combination of aromatic and heteroatomic functionalities provides specific reactivity patterns. OYSI maintains strategic inventory of this specialized compound to support European industrial and research customers requiring high-quality fine chemicals for their advanced applications.

Safety & Classification

Danger
Classification:

Repr. 2; Acute Tox. 3 *; Acute Tox. 4 *; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H331

Toxic if inhaled.

H302

Harmful if swallowed.

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

Inhalation

Toxic

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Ingestion

Harmful

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

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 Number2992
ADR Class6.1
Packing GroupII
Tunnel CodeD/E
Proper Shipping NameBenfuracarb (ISO)
Marine PollutantNo

Frequently Asked Questions

What is ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is a complex organic compound with CAS number 82560-54-1 and molecular formula C20H30N2O5S. This substance has a molecular weight of 410.5 g/mol and features a benzofuran core structure with multiple functional groups including ester, amine, and sulfur linkages. It is classified as a hazardous chemical requiring careful handling due to its reproductive toxicity and acute toxicity properties.

What are the physicochemical properties of ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is an organic compound with molecular formula C20H30N2O5S and molecular weight 410.5 g/mol. The compound contains multiple polar functional groups including ester and amine functionalities, which influence its solubility characteristics. Due to its complex structure with both hydrophilic and lipophilic regions, specific physicochemical data should be obtained from the manufacturer's technical documentation for precise handling requirements.

What is ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate used for?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is typically used as an intermediate in pharmaceutical synthesis and specialized chemical research applications. Its complex benzofuran-based structure suggests potential use in the development of bioactive compounds or as a building block in medicinal chemistry. Given its hazardous classification, this substance is restricted to professional and industrial use by qualified personnel with appropriate safety measures in place.

How to handle ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate safely?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate requires strict safety precautions due to its Acute Tox. 3/4 and Repr. 2 classifications. Essential PPE includes chemical-resistant gloves, safety goggles, and respiratory protection. Work must be conducted in well-ventilated areas or under fume hood extraction. Avoid skin contact, inhalation, and ingestion. Pregnant workers should not handle this substance due to reproductive toxicity concerns.

How to store ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate correctly?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate must be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Use original containers with proper labeling including GHS pictograms (GHS06, GHS08, GHS09). Storage areas should be restricted to authorized personnel only, with appropriate secondary containment due to its environmental hazard classification. Maintain storage temperature as specified by the manufacturer to ensure product stability and safety.

What to do in case of contact with ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate?

Immediate action is required upon contact with ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate due to its acute toxicity. For skin contact: remove contaminated clothing and rinse thoroughly with water for 15 minutes. Eye contact: flush with water for 15 minutes and remove contact lenses if present. If inhaled: move to fresh air immediately. If swallowed: do not induce vomiting. Seek immediate medical attention in all cases and provide safety data sheet to medical personnel.

How to dispose of ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate appropriately?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate must be disposed of as hazardous waste through licensed waste management companies. Due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications, prevent any release to water systems or environment. Disposal methods typically include high-temperature incineration at authorized facilities. Consult local environmental regulations and waste disposal authorities for specific requirements. Never dispose of via regular waste streams or sewage systems.

How to transport ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is classified under ADR Class 6.1 (Toxic substances) Packing Group II, indicating significant toxicity requiring special transport precautions. Packages must comply with UN packaging requirements for Group II substances, including proper marking, labeling, and documentation. Transport vehicles require appropriate placarding and emergency information. Only authorized carriers with dangerous goods training certification should handle transportation of this substance.

Is ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate subject to particular regulations?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is subject to comprehensive chemical regulations including REACH registration requirements in Europe and CLP classification obligations. While not currently listed as SVHC, its Repr. 2 classification may trigger additional restrictions and authorization requirements. Companies must ensure proper registration, maintain safety data sheets, and implement risk management measures. Transport regulations under ADR Class 6.1 also apply for shipping and distribution activities.

Where to buy ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate in Europe?

Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this substance to qualified industrial and research customers with proper handling capabilities and regulatory compliance. Due to the substance's hazardous classification and regulatory requirements, purchases are restricted to professional users who can demonstrate appropriate safety measures and legitimate use applications. Contact OYSI directly for availability, specifications, and regulatory documentation.

Services for Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate

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Ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate 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.