2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one - ≥97% , CAS No.40738-40-7

CAS: 40738-40-7 Cat. No.: A633830 Molecular Weight: 232.23 PubChem CID: 5317700

GRADE & PURITY ≥97%

Synonyms

2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one | 2-acetonyl-7-hydroxy-5-methylchromone | UNII-5O7KO4M2YY | Aloesone | DTXSID20193721 | 2-actonyl-7-hydroxy-5-methylchromone | 5O7KO4M2YY | PS-18466 | Q27126933 | F78279 | 2-Acetonyl-7-hydroxy-5-met

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Aloesone is a phenolic compound. Aloesone can inhibit the production of ROS, the release of NO, M1 polarization, and apoptosis in RAW264.7 cells stimulated by LPS . Aloesone has anti-inflammatory and antioxidant activities.

Specifications

Synonyms

2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one | 2-acetonyl-7-hydroxy-5-methylchromone | UNII-5O7KO4M2YY | Aloesone | DTXSID20193721 | 2-actonyl-7-hydroxy-5-methylchromone | 5O7KO4M2YY | PS-18466 | Q27126933 | F78279 | 2-Acetonyl-7-hydroxy-5-met

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
• IUPAC Name: 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
• InChIKey: JHELBXAAAYUKCT-UHFFFAOYSA-N
• INCHI: 1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
• Isomeric SMILES: CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
• Alternate CAS: 40738-40-7
• PubChem CID: 5317700
• MeSH Entry Terms: aloesone
• Molecular Weight: 232.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• External Descriptors: a polyketide

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: 232.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.074 Da
• Monoisotopic Mass: 232.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 372.000
• 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