(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl furan-2-carboxylate - ≥98% , CAS No.433323-57-0

CAS: 433323-57-0 Cat. No.: O1229235 Peso molecular: 271.23

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=C2C(=C1)C(=O)N(N=N2)COC(=O)C3=CC=CO3
• IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl furan-2-carboxylate
• InChIKey: YPERNVZXPUFLKY-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O4/c17-12-9-4-1-2-5-10(9)14-15-16(12)8-20-13(18)11-6-3-7-19-11/h1-7H,8H2
• Peso molecular: 271.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Furoic acid esters Triazinones Benzenoids 1,2,3-triazines Heteroaromatic compounds Lactams Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Furoic acid ester - Furoic acid or derivatives - Triazinone - Triazine - Benzenoid - 1,2,3-triazine - Furan - Heteroaromatic compound - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.
• 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: 271.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 271.059 Da
• Monoisotopic Mass: 271.059 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 426.000
• 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