7,3',4'-Trihydroxy-3-benzyl-2H-chromene , CAS No.1111897-60-9

CAS: 1111897-60-9 Cat. No.: T1333364 PubChem CID: 71307370

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O
• IUPAC Name: 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
• InChIKey: HPLBTDJMPUFEPF-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2
• Isómeros SMILES: C1C(=CC2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)O
• CAS alternativo: 1111897-60-9
• PubChem CID: 71307370
• Términos de entrada MeSH: 7,3',4'-trihydroxy-3-benzyl-2H-chromene

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavans
• Alternative Parents: 1-benzopyrans Catechols Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavan - Benzopyran - 1-benzopyran - Catechol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.
• 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

Propiedades químicas y físicas

• Peso molecular: 270.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• 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