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

CAS: 492-94-4 Cat. No.: F156649 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%(GC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754255
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754255
• Canonical Smiles: 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
• Isomeric SMILES: C1=COC(=C1)C(=O)C(=O)C2=CC=CO2
• WGK Germany: 3
• RTECS: LV0580000
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Melt Point(°C): 163-165 °C
• Molecular Weight: 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

References

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]