(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl 5-bromofuran-2-carboxylate , CAS No.431930-93-7

CAS: 431930-93-7 Cat. No.: O955998 Peso molecular: 350.120

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(N=N2)COC(=O)C3=CC=C(O3)Br
• IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-bromofuran-2-carboxylate
• InChIKey: DQAHGYRXDVUAQK-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrN3O4/c14-11-6-5-10(21-11)13(19)20-7-17-12(18)8-3-1-2-4-9(8)15-16-17/h1-6H,7H2
• Peso molecular: 350.120

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 1,2,3-triazines Aryl bromides Benzenoids Heteroaromatic compounds Carboxylic acid esters Lactams Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Furoic acid ester - Furoic acid or derivatives - Triazinone - Aryl bromide - Aryl halide - Triazine - Benzenoid - 1,2,3-triazine - Furan - Heteroaromatic compound - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organopnictogen 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: 350.120 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 348.97 Da
• Monoisotopic Mass: 348.97 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 459.000
• 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