6-ethyl-4-((4-ethylpiperazin-1-yl)methyl)-7-hydroxy-2H-chromen-2-one , CAS No.899405-85-7

CAS: 899405-85-7 Cat. No.: E1252425 Peso molecular: 316.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC2=C(C=C1O)OC(=O)C=C2CN3CCN(CC3)CC
• IUPAC Name: 6-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxychromen-2-one
• InChIKey: PKIGYMMVHJFWHY-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O3/c1-3-13-9-15-14(10-18(22)23-17(15)11-16(13)21)12-20-7-5-19(4-2)6-8-20/h9-11,21H,3-8,12H2,1-2H3
• Peso molecular: 316.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives N-alkylpiperazines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Pyranone - N-alkylpiperazine - 1,4-diazinane - Piperazine - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Propiedades químicas y físicas

• Peso molecular: 316.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 316.179 Da
• Monoisotopic Mass: 316.179 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 457.000
• 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