5-(2-Furyl)-1,3-cyclohexanedione - ≥96% , CAS No.1774-11-4

CAS: 1774-11-4 Cat. No.: F167972 Molecular Weight: 178.18

GRADE & PURITY ≥96%

Synonyms

1774-11-4|5-(furan-2-yl)cyclohexane-1,3-dione|5-(2-furyl)cyclohexane-1,3-dione|5-(2-Furyl)-1,3-cyclohexanedione|1,3-Cyclohexanedione, 5-(2-furanyl)-|5-Furan-2-yl-cyclohexane-1,3-dione|5-(2-furanyl)cyclohexane-1,3-dione|MFCD00104796|SR-01000450568|NANAOMYC

Storage

Room temperature

Shipped In

Normal

Overview

It may be used as a reactant in the synthesis of 12-aryl(hetaryl)-9-(2-furyl)-7,8,9,10,11,12-hexahydrobenzo[a]-acridin-11-ones bearing two asymmetric carbon atoms (C9 and C12).

Product description：

5-(2-Furyl)-1,3-cyclohexanedione may be used as a reactant in the synthesis of 12-aryl(hetaryl)-9-(2-furyl)-7,8,9,10,11,12-hexahydrobenzo[a]-acridin-11-ones bearing two asymmetric carbon atoms (C9 and C12).

Specifications

Synonyms

1774-11-4 | 5-(furan-2-yl)cyclohexane-1, 3-dione | 5-(2-furyl)cyclohexane-1, 3-dione | 5-(2-Furyl)-1, 3-cyclohexanedione | 1, 3-Cyclohexanedione, 5-(2-furanyl)- | 5-Furan-2-yl-cyclohexane-1, 3-dione | 5-(2-furanyl)cyclohexane-1, 3-dione | MFCD00104796 | SR-01000450568 | NANAOMYC

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488191184
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191184
• Canonical Smiles: C1C(CC(=O)CC1=O)C2=CC=CO2
• IUPAC Name: 5-(furan-2-yl)cyclohexane-1,3-dione
• InChIKey: FYLTVHCMIYGVPZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
• Isomeric SMILES: C1C(CC(=O)CC1=O)C2=CC=CO2
• WGK Germany: 3
• Molecular Weight: 178.18
• Reaxy-Rn: 383913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Heteroaromatic compounds Furans Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-diketone - Heteroaromatic compound - Furan - Cyclic ketone - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 152-155°C
• Molecular Weight: 178.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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