6-chloro-8-[(dimethylamino)methyl]-3-ethyl-7-hydroxy-4-methyl-2H-chromen-2-one , CAS No.577985-74-1

CAS: 577985-74-1 Cat. No.: C1290505 Molecular Weight: 295.76

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CCC1=C(C2=CC(=C(C(=C2OC1=O)CN(C)C)O)Cl)C
• IUPAC Name: 6-chloro-8-[(dimethylamino)methyl]-3-ethyl-7-hydroxy-4-methylchromen-2-one
• InChIKey: PXQIPEAKCPMBEM-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClNO3/c1-5-9-8(2)10-6-12(16)13(18)11(7-17(3)4)14(10)20-15(9)19/h6,18H,5,7H2,1-4H3
• Molecular Weight: 295.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Phenoxides Aralkylamines Aryl chlorides Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Aralkylamine - Phenoxide - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Quaternary ammonium salt - Lactone - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 295.760 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 295.098 Da
• Monoisotopic Mass: 295.098 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 421.000
• 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