2',4',6'-Trihydroxyacetophenone monohydrate - ≥98% , CAS No.249278-28-2

CAS: 249278-28-2 Cat. No.: T106671 Formule: C₈H₈O₄·H₂O Poids moléculaire: 186.16 Numéro CE: 640-432-2 PubChem CID: 2775149

QUALITÉ & PURETÉ ≥98%

Synonyms

AKOS024355558 | 1-(2,4,6-trihydroxyphenyl)ethanone;hydrate | Z2768165441 | AMY17971 | 2',4',6'-Trihydroxyacetophenone monohydrate, 98% | MLS002695971 | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone hydrate | Monoacetylphloroglucinol (hydrate) | 2',4',6'-TRIHYDRO

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

AKOS024355558 | 1-(2,4,6-trihydroxyphenyl)ethanone;hydrate | Z2768165441 | AMY17971 | 2',4',6'-Trihydroxyacetophenone monohydrate, 98% | MLS002695971 | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone hydrate | Monoacetylphloroglucinol (hydrate) | 2',4',6'-TRIHYDRO

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488193630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193630

Sourires canoniques

CC(=O)C1=C(C=C(C=C1O)O)O.O

IUPAC Name

1-(2,4,6-trihydroxyphenyl)ethanone;hydrate

InChIKey

GDSIBPPJKSBCMF-UHFFFAOYSA-N

INCHI

1S/C8H8O4.H2O/c1-4(9)8-6(11)2-5(10)3-7(8)12;/h2-3,10-12H,1H3;1H2

Isomères SMILES

CC(=O)C1=C(C=C(C=C1O)O)O.O

CAS alternatif

480-66-0

PubChem CID

2775149

Poids moléculaire

186.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acylphloroglucinols and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acylphloroglucinol derivative - Acetophenone - Phloroglucinol derivative - Benzenetriol - Aryl alkyl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Hydrocarbon derivative - Organic oxide - 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

Cibles associées (humaines)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

Cibles associées (non humaines)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water.
• Poids moléculaire: 186.160 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 186.053 Da
• Monoisotopic Mass: 186.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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: 2

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