3',5'-Dihydroxyacetophenone - ≥98%(GC) , CAS No.51863-60-6

CAS: 51863-60-6 Cat. No.: D156023 Formule: C₈H₈O₃ Poids moléculaire: 152.15 Beilstein Registry Number: 8(2)301 Numéro CE: 257-480-1

QUALITÉ & PURETÉ ≥98%(GC)

Synonyms

F0001-1351 | Ethanone, 1-(3,5-dihydroxyphenyl)- | 1-(3,5-Dihydroxyphenyl)ethanone | 1-(3,5-Dihydroxyphenyl)-ethanone | 6,6-BIS(CHLOROMETHYL)-2,2-BIPYRIDINE | CHEBI:173645 | ACETOPHENONE, 3',5'-DIHYDROXY- | 1-(3,5-Dihydroxyphenyl)ethan-1-one | InChI=1/C8H8

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

F0001-1351 | Ethanone, 1-(3,5-dihydroxyphenyl)- | 1-(3,5-Dihydroxyphenyl)ethanone | 1-(3,5-Dihydroxyphenyl)-ethanone | 6,6-BIS(CHLOROMETHYL)-2,2-BIPYRIDINE | CHEBI:173645 | ACETOPHENONE, 3',5'-DIHYDROXY- | 1-(3,5-Dihydroxyphenyl)ethan-1-one | InChI=1/C8H8

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

488187337

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187337

Sourires canoniques

CC(=O)C1=CC(=CC(=C1)O)O

IUPAC Name

1-(3,5-dihydroxyphenyl)ethanone

InChIKey

WQXWIKCZNIGMAP-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3

Isomères SMILES

CC(=O)C1=CC(=CC(=C1)O)O

Poids moléculaire

152.15

Beilstein

8(2)301

Reaxy-Rn

1936502

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936502&ln=

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: Acetophenones Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 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 - 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

Cibles associées (humaines)

CA5A Tclin Carbonic anhydrase 5A, mitochondrial (1 Activities)

Discover Target: CA5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 147 °C
• Poids moléculaire: 152.150 g/mol
• XLogP3: 0.900
• 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: 145.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 51863-60-6, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey WQXWIKCZNIGMAP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.