2-(2-Methoxyphenyl)-6-methylchromen-4-one , CAS No.89112-85-6

CAS: 89112-85-6 Cat. No.: M1063835 PubChem CID: 930492

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC
• IUPAC Name: 2-(2-methoxyphenyl)-6-methylchromen-4-one
• InChIKey: QEIHFNZSIRWEBX-UHFFFAOYSA-N
• INCHI: 1S/C17H14O3/c1-11-7-8-16-13(9-11)14(18)10-17(20-16)12-5-3-4-6-15(12)19-2/h3-10H,1-2H3
• Isomeric SMILES: CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC
• Alternate CAS: 89112-85-6
• PubChem CID: 930492
• MeSH Entry Terms: 2'-methoxy-6-methylflavone;2'MeO6MF

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-O-methylated flavonoids
• Alternative Parents: Flavones Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2p-methoxyflavonoid-skeleton - Flavone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C2' atom of the flavonoid backbone.
• 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

Chemical and Physical Properties

• Molecular Weight: 266.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.094 Da
• Monoisotopic Mass: 266.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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