6，8-Dihydro-5H-imidazo[2，1-c][1，4]oxazine-2-carbaldehyde - ≥97% , CAS No.623564-42-1

CAS: 623564-42-1 Cat. No.: D730310 Peso molecular: 152.15 PubChem CID: 21941356

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1COCC2=NC(=CN21)C=O
• IUPAC Name: 6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine-2-carbaldehyde
• InChIKey: BQGZMWAWDNEWGS-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c10-4-6-3-9-1-2-11-5-7(9)8-6/h3-4H,1-2,5H2
• Isómeros SMILES: C1COCC2=NC(=CN21)C=O
• PubChem CID: 21941356
• Peso molecular: 152.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Aryl-aldehydes N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazole-4-carbonyl group - Aryl-aldehyde - N-substituted imidazole - Vinylogous amide - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Dialkyl ether - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• 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: 152.150 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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