2',4'-Dihydroxyacetophenone - ≥99% , CAS No.89-84-9

CAS: 89-84-9 Cat. No.: D103149 Peso molecular: 152.15 Beilstein Registry Number: 1282505 Número EC: 201-945-3

GRADE & PURITY ≥99%

Synonyms

4-Acetylresorcinol | 4-Acetyl-Resorcinol | C03663 | Resacetophenone | D0561 | Q27103063 | S12324 | s4762 | 1-(2,4-Dihydroxyphenyl)ethanone, 9CI | FT-0610122 | RESACETOPHENONE [INCI] | UC3V356VZC | 2,4-dihyroxyacetophenone | 1-Acetyl-2,4-dihydroxybenzene |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Acetylresorcinol | 4-Acetyl-Resorcinol | C03663 | Resacetophenone | D0561 | Q27103063 | S12324 | s4762 | 1-(2, 4-Dihydroxyphenyl)ethanone, 9CI | FT-0610122 | RESACETOPHENONE [INCI] | UC3V356VZC | 2, 4-dihyroxyacetophenone | 1-Acetyl-2, 4-dihydroxybenzene |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180234
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180234
• Sonrisas canónicas: CC(=O)C1=C(C=C(C=C1)O)O
• IUPAC Name: 1-(2,4-dihydroxyphenyl)ethanone
• InChIKey: SULYEHHGGXARJS-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
• Isómeros SMILES: CC(=O)C1=C(C=C(C=C1)O)O
• WGK Alemania: 2
• RTECS: AM7525000
• Peso molecular: 152.15
• Beilstein: 1282505
• Reaxy-Rn: 1282505
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1282505&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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: resorcinols - dihydroxyacetophenone

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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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LoVo (4724 Activities)

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PC-3 (62116 Activities)

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SK-MEL-28 (48833 Activities)

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A549 (127892 Activities)

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SLC28A3 Tchem Solute carrier family 28 member 3 (29 Activities)

Discover Target: SLC28A3

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Objetivos asociados (no humanos)

Rattus norvegicus (775804 Activities)

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BCHE Cholinesterase (8742 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in Methanol:faint turbidity
• Punto de fusión (°C): 145°C
• Peso molecular: 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

Referencias

1. Yu-Xue Hou, Shi-Wei Sun, Yang Liu, Yan Li, Xiao-Hong Liu, Wei Wang, Shuang Zhang, Wei Wang.  (2019)  An Improved Method for the Synthesis of Butein Using SOCl2/EtOH as Catalyst and Deciphering Its Inhibition Mechanism on Xanthine Oxidase.  MOLECULES,  24  (10): (1948).  [PMID:31117192] [10.3390/molecules24101948]

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]