2-amino-4-(furan-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile , CAS No.2814601

CAS: 2814601 Cat. No.: A1256636 Molecular Weight: 306.27

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(C(C(=C(O3)N)C#N)C4=CC=CO4)C(=O)O2
• IUPAC Name: 2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• InChIKey: GQXPDPIOHVFOFN-UHFFFAOYSA-N
• INCHI: 1S/C17H10N2O4/c18-8-10-13(12-6-3-7-21-12)14-15(23-16(10)19)9-4-1-2-5-11(9)22-17(14)20/h1-7,13H,19H2
• Molecular Weight: 306.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Pyranocoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: Angular pyranocoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Vinylogous esters Heteroaromatic compounds Furans Lactones Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular pyranocoumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Furan - Heteroaromatic compound - Vinylogous ester - Lactone - Ketene acetal or derivatives - Nitrile - Carbonitrile - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
• 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: 306.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 306.064 Da
• Monoisotopic Mass: 306.064 Da
• Topological Polar Surface Area: 98.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1