4-Hydroxy-6-methyl-2-pyrone - ≥99% , CAS No.675-10-5

CAS: 675-10-5 Cat. No.: H118325 Molecular Weight: 126.11 Beilstein Registry Number: 113815 EC Number: 211-619-2

GRADE & PURITY ≥99%

Synonyms

4-Hydroxy-6-methylpyran-4-one | H0715 | SCHEMBL918518 | SR-05000002374-1 | PD000450 | S1S883S4EE | Spectrum2_001978 | 4-HYDROXY-6-METHYL-.ALPHA.-PYRONE | KBio2_005000 | 6-Methyl-4-hydroxypyron-(2) | AC-27196 | C-6DA | SPECTRUM1600759 | Triacetic acid lact

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Hydroxy-6-methylpyran-4-one | H0715 | SCHEMBL918518 | SR-05000002374-1 | PD000450 | S1S883S4EE | Spectrum2_001978 | 4-HYDROXY-6-METHYL-.ALPHA.-PYRONE | KBio2_005000 | 6-Methyl-4-hydroxypyron-(2) | AC-27196 | C-6DA | SPECTRUM1600759 | Triacetic acid lact

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488201681
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201681
• Canonical Smiles: CC1=CC(=CC(=O)O1)O
• IUPAC Name: 4-hydroxy-6-methylpyran-2-one
• InChIKey: NSYSSMYQPLSPOD-UHFFFAOYSA-N
• INCHI: 1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
• Isomeric SMILES: CC1=CC(=CC(=O)O1)O
• WGK Germany: 3
• RTECS: UQ1000000
• Molecular Weight: 126.11
• Beilstein: 113815
• Reaxy-Rn: 113815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=113815&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• External Descriptors: pyranone - delta-lactone

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)

CELA1 Tchem Elastase 1 (40 Activities)

Discover Target: CELA1

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ELANE Tclin Leukocyte elastase (8173 Activities)

Discover Target: ELANE

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GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

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HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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CTRC Tchem Chymotrypsin C (381 Activities)

Discover Target: CTRC

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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U-937 (7138 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Rhizoctonia solani (2251 Activities)

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[Sclerotium] delphinii (24 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 188-190°C
• Molecular Weight: 126.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 126.032 Da
• Monoisotopic Mass: 126.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 200.000
• 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. Delong Wang, Chunxia Yuan, Jing Li, Yali Fang, Zhijia Zhang.  (2023)  Synthesis of Pogostone-Inspired Dehydroacetic Acid Derivatives and Their Antifungal Activity against Sclerotinia sclerotiorum (Lib.) de Bary.  CHEMISTRY & BIODIVERSITY,  20  (6): (e202300128).  [PMID:37148476] [10.1002/cbdv.202300128]

2. Wang Dan, Yang Yi, Xu Zhigang, Liu Yujian, Liu Zhimin, Lin Tao, Chen Xinglian, Liu Hongcheng.  (2021)  Molecular Simulation-Aided Preparation of Molecularly Imprinted Polymeric Solid-Phase Microextraction Coatings for Kojic Acid Detection in Wheat Starch and Flour Samples.  Food Analytical Methods,  14  (10): (2076-2087).  [PMID:] [10.1007/s12161-021-02039-8]

3. Xianfeng Wang, Mina Sakinati, Yixia Yang, Yi Ma, Mei Yang, Huibo Luo, Changjun Hou, Danqun Huo.  (2019)  The construction of a CND/Cu2+ fluorescence sensing system for the ultrasensitive detection of glyphosate.  Analytical Methods,  12  (4): (520-527).  [PMID:] [10.1039/C9AY02303H]