1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

C26H28Cl2N4O4

CAS65277-42-1
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
65277-42-1
EC Number
265-667-4
UN Number
2811
Index Number
613-283-00-6
PubChem CID
47576

Physical-chemical properties

Molecular Formula
C26H28Cl2N4O4
Molar Mass
531.40 g/mol
IUPAC Name
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Chemical Identifiers

InChI
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
InChI Key
XMAYWYJOQHXEEK-ZEQKJWHPSA-N

Overview

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone (CAS 65277-42-1) is a complex heterocyclic compound with antifungal properties and significant biological activity. This sophisticated organic molecule features a unique structural framework combining multiple functional groups including a dioxolane ring, imidazole moiety, dichlorophenyl group, and piperazine unit. With a molecular formula of C26H28Cl2N4O4 and molecular weight of 531.4 g/mol, this compound represents an advanced pharmaceutical intermediate with specific stereochemical configuration denoted by its (2S,4R) designation. The compound exhibits significant safety considerations requiring careful handling protocols. Classified under ADR Class 6.1 with danger signal word, it carries multiple hazard classifications including reproductive toxicity (Repr. 1B), acute toxicity (Acute Tox. 3), and specific target organ toxicity following repeated exposure (STOT RE 2). The associated GHS pictograms GHS08, GHS06, and GHS09 indicate health hazards, acute toxicity, and environmental dangers respectively. Additionally, its aquatic toxicity classifications (Aquatic Acute 1 and Aquatic Chronic 1) necessitate stringent environmental protection measures during handling and disposal. Industrial applications primarily focus on pharmaceutical synthesis and research applications where its complex heterocyclic structure serves as a key intermediate in antifungal drug development. The compound also finds use in specialized chemical research for developing new therapeutic agents, particularly in antimicrobial research programs. Unlike simpler aromatic compounds such as N-methylaniline, this molecule's multi-ring system provides enhanced biological specificity. OYSI maintains reliable supply chains for this specialized pharmaceutical intermediate, supporting European research institutions and pharmaceutical manufacturers with consistent quality and regulatory compliance.

Safety & Classification

Danger
Classification:

Repr. 1B; Acute Tox. 3 *; STOT RE 2 *; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H301

Toxic if swallowed.

H373

May cause damage to organs through prolonged or repeated exposure.

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

Ingestion

Toxic

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 Number2811
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameKetoconazol
Marine PollutantNo

Frequently Asked Questions

What is 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone is an organic chemical compound with the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.4 g/mol. This complex molecule contains multiple functional groups including dichlorophenyl, imidazole, dioxolane, and piperazine moieties. It is classified as a hazardous substance with reproductive toxicity, acute toxicity, and environmental hazard properties according to CLP regulation.

What are the physicochemical properties of 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

The compound is a solid organic substance with a molecular weight of 531.4 g/mol and contains two chlorine atoms in its structure. Its complex molecular architecture includes aromatic rings, heterocycles, and multiple polar functional groups which influence its solubility and physical behavior. The presence of chlorine substituents and multiple nitrogen-containing rings affects its chemical stability and reactivity. Specific physical properties like melting point, boiling point, and solubility data should be obtained from detailed technical specifications.

What is 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone used for?

This compound is primarily used as a chemical intermediate and research reagent in pharmaceutical and chemical synthesis applications. Its complex structure containing multiple pharmacologically relevant moieties makes it valuable for medicinal chemistry research and drug development processes. It may serve as a building block for synthesizing more complex molecules or as a reference standard in analytical chemistry. Industrial applications are typically limited to specialized chemical manufacturing and research laboratories due to its hazardous classification.

How to handle 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone safely?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its Acute Tox. 3 and Repr. 1B classifications. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin contact, ingestion, and inhalation of dust or vapors. Use proper handling techniques to prevent spills and ensure emergency eyewash and safety shower facilities are readily accessible. Train personnel on proper handling procedures before use.

How to store 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone correctly?

The compound should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Storage areas must be equipped with appropriate containment measures to prevent environmental release due to its aquatic toxicity classification. Containers should be properly labeled with hazard information and kept away from food, beverages, and animal feed. Access should be restricted to authorized personnel only, and storage conditions should comply with local chemical storage regulations.

What to do in case of contact with 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

Immediate decontamination is essential due to the compound's toxic properties. In case of skin contact, remove contaminated clothing and wash affected areas thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for at least 15 minutes and seek medical attention. 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 and contact poison control if necessary.

How to dispose of 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone appropriately?

Disposal must comply with local, national, and international environmental regulations due to its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1). The substance requires disposal through licensed hazardous waste contractors and cannot be disposed of in regular waste streams or sewerage systems. Contaminated containers and materials must also be treated as hazardous waste. Consult local environmental authorities for specific disposal requirements and ensure proper documentation of waste disposal activities is maintained.

How to transport 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone?

Transportation is regulated under ADR classification 6.1 (toxic substances), Packing Group III, requiring compliance with dangerous goods transport regulations. Packages must be properly labeled with appropriate hazard labels and shipping documentation must include the correct technical name and UN number. Vehicles and containers used for transport must meet ADR requirements for Class 6.1 substances. Personnel involved in transportation must be trained in dangerous goods handling and emergency response procedures.

Is 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone subject to specific regulations?

The compound is subject to multiple regulatory frameworks including REACH registration requirements for import and use in the EU, and CLP classification requirements with GHS pictograms GHS06, GHS08, and GHS09. While not currently identified as a SVHC (Substance of Very High Concern), its Repr. 1B classification means it may face future regulatory restrictions. Users must comply with occupational exposure limits, environmental discharge restrictions, and proper labeling requirements. Regular monitoring of regulatory updates is essential for compliance.

Where to buy 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone in Europe?

OYSI serves as a reliable European distributor for this specialized chemical compound, offering professional supply chain management and regulatory compliance support. As an established chemical distributor, OYSI can provide the necessary documentation, safety data sheets, and regulatory compliance information required for European markets. Our expertise in handling hazardous chemicals ensures proper packaging, labeling, and transport according to ADR and CLP regulations. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements.

Services for 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

ADR Consulting for 1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone 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.