4-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-6-ethyl-7-hydroxy-2H-chromen-2-one , CAS No.896806-48-7

CAS: 896806-48-7 Cat. No.: B941130 Peso molecular: 422.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC2=C(C=C1O)OC(=O)C=C2CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5
• IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
• InChIKey: DHELFXMLOFNOAK-UHFFFAOYSA-N
• INCHI: 1S/C24H26N2O5/c1-2-17-10-19-18(11-24(28)31-22(19)12-20(17)27)14-26-7-5-25(6-8-26)13-16-3-4-21-23(9-16)30-15-29-21/h3-4,9-12,27H,2,5-8,13-15H2,1H3
• Peso molecular: 422.500

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 Benzodioxoles Pyranones and derivatives N-alkylpiperazines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Benzodioxole - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Oxacycle - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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: 422.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 422.184 Da
• Monoisotopic Mass: 422.184 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 677.000
• 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