Furil - Moligand™, ≥98%(GC) , CAS No.492-94-4

CAS: 492-94-4 Cat. No.: F156649 Peso molecular: 190.15 Beilstein Registry Number: 19166

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

3AFE4C3P1F | Difuroyl | 1,2-bis(2-furanyl)ethane-1,2-dione | 2,2 inverted exclamation mark -Furil | SCHEMBL15233 | 1,2-Di(2-furyl)-1,2-ethanedione # | AMY39272 | FT-0609304 | NCGC00260381-01 | NSC5561 | NSC-5561 | 1,2-Di-furan-2-yl-ethane-1,2-dione | A827

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

α-Furil is an important industrial chemical that is used as a building block for synthesis in the pharmaceutical industry. α-Furil is also part of a group of diketones that act as skin sensitizers.

Specifications

Sinónimos

3AFE4C3P1F | Difuroyl | 1, 2-bis(2-furanyl)ethane-1, 2-dione | 2, 2 inverted exclamation mark -Furil | SCHEMBL15233 | 1, 2-Di(2-furyl)-1, 2-ethanedione # | AMY39272 | FT-0609304 | NCGC00260381-01 | NSC5561 | NSC-5561 | 1, 2-Di-furan-2-yl-ethane-1, 2-dione | A827

Especificaciones y pureza

Moligand™, ≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504754255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754255
• Sonrisas canónicas: C1=COC(=C1)C(=O)C(=O)C2=CC=CO2
• IUPAC Name: 1,2-bis(furan-2-yl)ethane-1,2-dione
• InChIKey: SXPUVBFQXJHYNS-UHFFFAOYSA-N
• INCHI: 1S/C10H6O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6H
• Isómeros SMILES: C1=COC(=C1)C(=O)C(=O)C2=CC=CO2
• WGK Alemania: 3
• RTECS: LV0580000
• Peso molecular: 190.15
• Beilstein: 19166
• Reaxy-Rn: 383882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Alpha-diketones Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Alpha-diketone - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Methanol (Slightly)
• Punto de fusión (°C): 163-165 °C
• Peso molecular: 190.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 190.027 Da
• Monoisotopic Mass: 190.027 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Jing Wang, Lu Ren, Chang Liu, Yanqi Liu, Yujie Shang, Yulu Zhang, Dawei Zhang.  (2024)  Colorimetric Fluorescence of a 2,4,5-Triaryl Imidazole-Based Sensor for the Selective Detection of Iron.  ChemistrySelect,  9  (24): (e202400499).  [PMID:] [10.1002/slct.202400499]