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

CAS: 3468-01-7 Cat. No.: M120769 Peso molecular: 280.28 Beilstein Registry Number: 1433509 Número EC: 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

Sinónimos

(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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488185359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185359
• Sonrisas canónicas: 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)
• Isómeros SMILES: CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3
• Peso molecular: 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
    • Clase Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Cryptococcus neoformans (21258 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 234-236°C
• Peso molecular: 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

Referencias

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]