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

CAS: 51863-60-6 Cat. No.: D156023 分子式: C₈H₈O₃ 分子量: 152.15 Beilstein Registry Number: 8(2)301 EC番号: 257-480-1

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

488187337

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 147 °C
• 分子量: 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

よくある質問

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.