3,3',4,4'-Tetrahydroxy-2-methoxychalcone - ≥95% , CAS No.197227-39-7

CAS: 197227-39-7 Cat. No.: T1030496 PubChem CID: 6478421

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=CC(=C1O)O)C=CC(=O)C2=CC(=C(C=C2)O)O
• IUPAC Name: (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one
• InChIKey: BICPGUILWBQAEY-GORDUTHDSA-N
• INCHI: 1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+
• SMILES isoméricas: COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC(=C(C=C2)O)O
• CAS alternativo: 197227-39-7
• PubChem CID: 6478421

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Cinnamylphenols Hydroxycinnamic acids and derivatives Methoxyphenols Anisoles Aryl ketones Benzoyl derivatives Catechols Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Enones Acryloyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamylphenol - Hydroxycinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Anisole - Benzoyl - Catechol - Methoxybenzene - Phenol ether - Aryl ketone - Styrene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Propriedades químicas e físicas

• Peso molecular: 302.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 302.079 Da
• Monoisotopic Mass: 302.079 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 409.000
• 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

Perguntas frequentes

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 197227-39-7. InChIKey BICPGUILWBQAEY-GORDUTHDSA-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.