3-Methylflavone-8-carboxylic acid - ≥98% , CAS No.3468-01-7

CAS: 3468-01-7 Cat. No.: M120769 Molecular Weight: 280.28 Beilstein Registry Number: 1433509 EC Number: 222-425-2

GRADE & PURITY ≥98%

Synonyms

(1,1-dimethylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate;bromide | Enamine_005545 | WRO75M6RW2 | 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid # | 3-Methylflavone-8-carboxaldehyde | 8-carboxy-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran | FT-06

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1, 1-dimethylpiperidin-1-ium-4-yl) 2-hydroxy-2, 2-diphenylacetate;bromide | Enamine_005545 | WRO75M6RW2 | 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid # | 3-Methylflavone-8-carboxaldehyde | 8-carboxy-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran | FT-06

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185359
• Canonical Smiles: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3
• IUPAC Name: 3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
• InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N
• INCHI: 1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
• Isomeric SMILES: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3
• Molecular Weight: 280.28
• Beilstein: 1433509
• Reaxy-Rn: 1433509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1433509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• External Descriptors: oxo monocarboxylic acid - flavones

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

Associated Targets(non-human)

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 234-236°C
• Molecular Weight: 280.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.074 Da
• Monoisotopic Mass: 280.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 473.000
• 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

References

1. Ziteng Wang, Yanjuan Peng, Xinxin Cheng, Jingjing Yang, Bin Zhou, Li Mi, Yonghong Hu.  (2022)  Investigation on Hansen solubility parameter, solvent effect and thermodynamic properties of 3-methylflavone-8-carboxylic acid dissolved in different solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.119017]