Robtein - ≥95% , CAS No.2679-65-4

CAS: 2679-65-4 Cat. No.: R1036292 PubChem CID: 5320470

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C(=C2)O)O)O
• IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one
• InChIKey: NLAXFZHJXUCLDR-DAFODLJHSA-N
• INCHI: 1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+
• 異性体SMILES: C1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=C(C(=C2)O)O)O
• 代替CAS番号: 2679-65-4
• PubChem CID: 5320470

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxychalcones
• Alternative Parents: Cinnamylphenols Hydroxycinnamic acids and derivatives Pyrogallols and derivatives Styrenes Resorcinols Benzoyl derivatives Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enones Acryloyl compounds Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxychalcone - Cinnamylphenol - Cinnamic acid or derivatives - Hydroxycinnamic acid or derivatives - Benzenetriol - Pyrogallol derivative - Benzoyl - Aryl ketone - Styrene - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Vinylogous acid - Enone - Alpha,beta-unsaturated ketone - Ketone - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.
• External Descriptors: Chalcones and dihydrochalcones

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

化学的性質と物理的性質

• 分子量: 288.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 288.063 Da
• Monoisotopic Mass: 288.063 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 384.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2679-65-4. InChIKey NLAXFZHJXUCLDR-DAFODLJHSA-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.