11-Hydroxycanthin-6-one - ≥98% , CAS No.75969-83-4

CAS: 75969-83-4 Cat. No.: H1045113 PubChem CID: 337601

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4
• IUPAC Name: 1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione
• InChIKey: IZNXKZBIIFOWPU-UHFFFAOYSA-N
• INCHI: 1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
• Isómeros SMILES: C1=CC(=O)C2=C3C=CNC4=C3N(C2=C1)C(=O)C=C4
• CAS alternativo: 75969-83-4
• PubChem CID: 337601
• Número NSC: 356209

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Indolonaphthyridine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Indolonaphthyridine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolonaphthyridine alkaloids
• Alternative Parents: Beta carbolines Naphthyridines Indolizines Indoles Pyridinones Benzenoids Vinylogous amides Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolo[3,2-1de][1,5]naphthyridine - Beta-carboline - Pyridoindole - Naphthyridine - Indole - Indole or derivatives - Indolizine - Pyrrolopyridine - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Lactam - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.g. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.
• 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: 236.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 236.059 Da
• Monoisotopic Mass: 236.059 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 699.000
• 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