2，4-Dioxo-2，4-dihydro-1H-benzo[d][1，3]oxazine-6-carboxylic acid - ≥97% , CAS No.77423-13-3

CAS: 77423-13-3 Cat. No.: D727065 Peso molecular: 207.14 PubChem CID: 12724728

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: C1=CC2=C(C=C1C(=O)O)C(=O)OC(=O)N2
• IUPAC Name: 2,4-dioxo-1H-3,1-benzoxazine-6-carboxylic acid
• InChIKey: RTAAAHDNZMQESJ-UHFFFAOYSA-N
• INCHI: 1S/C9H5NO5/c11-7(12)4-1-2-6-5(3-4)8(13)15-9(14)10-6/h1-3H,(H,10,14)(H,11,12)
• Isómeros SMILES: C1=CC2=C(C=C1C(=O)O)C(=O)OC(=O)N2
• CAS alternativo: 77423-13-3
• PubChem CID: 12724728
• Peso molecular: 207.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 207.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 207.017 Da
• Monoisotopic Mass: 207.017 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 326.000
• 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