2',5'-Dihydroxyacetophenone - ≥98% , CAS No.490-78-8

CAS: 490-78-8 Cat. No.: D113510 Molecular Weight: 152.15 Beilstein Registry Number: 637903 EC Number: 207-716-4

GRADE & PURITY ≥98%

Synonyms

Acetophenone, 2',5'-dihydroxy- | AKOS000120785 | Z56889030 | AC-19701 | Acetylhydroquinone | 2 inverted exclamation mark ,5 inverted exclamation mark -Dihydroxyacetophenone | DTXSID9060077 | 1-(2,5-Dihydroxyphenyl)ethanone, 9CI | 2-ACETYL-1,4-BENZENEDIOL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetophenone, 2', 5'-dihydroxy- | AKOS000120785 | Z56889030 | AC-19701 | Acetylhydroquinone | 2 inverted exclamation mark , 5 inverted exclamation mark -Dihydroxyacetophenone | DTXSID9060077 | 1-(2, 5-Dihydroxyphenyl)ethanone, 9CI | 2-ACETYL-1, 4-BENZENEDIOL

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181103
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181103
• Canonical Smiles: CC(=O)C1=C(C=CC(=C1)O)O
• IUPAC Name: 1-(2,5-dihydroxyphenyl)ethanone
• InChIKey: WLDWSGZHNBANIO-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3
• Isomeric SMILES: CC(=O)C1=C(C=CC(=C1)O)O
• WGK Germany: 3
• RTECS: AM7700000
• Molecular Weight: 152.15
• Beilstein: 637903
• Reaxy-Rn: 637903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637903&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Hydroquinones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Hydroquinone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Associated Targets(non-human)

Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Pichia kudriavzevii (7448 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dioxane
• Melt Point(°C): 203-207°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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. Wang Ruimin, Yang Shouzhi, Wang Mengfei, Zhou Yan, Li Xvelian, Chen Wei, Liu Wanshan, Huang Yida, Wu Jiao, Cao Jing, Feng Lei, Wan Jingjing, Wang Jiayi, Huang Lin, Qian Kun.  (2024)  A sustainable approach to universal metabolic cancer diagnosis.  Nature Sustainability,      [PMID:] [10.1038/s41893-024-01323-9]

2. Na Li, Liyan Liu, Huiqing Luo, Huaqiao Wang, Depo Yang, Feng He.  (2020)  Flavanone-Based Fluorophores with Aggregation-Induced Emission Enhancement Characteristics for Mitochondria-Imaging and Zebrafish-Imaging.  MOLECULES,  25  (14): (3298).  [PMID:32708080] [10.3390/molecules25143298]