5,7-dichloro-2-(dimethylamino)-4H-3,1-benzoxazin-4-one , CAS No.477853-99-9

CAS: 477853-99-9 Cat. No.: D1236231 Peso molecular: 259.09 PubChem CID: 2767150

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1=NC2=C(C(=CC(=C2)Cl)Cl)C(=O)O1
• IUPAC Name: 5,7-dichloro-2-(dimethylamino)-3,1-benzoxazin-4-one
• InChIKey: WTNOLNCUZBWMGP-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2N2O2/c1-14(2)10-13-7-4-5(11)3-6(12)8(7)9(15)16-10/h3-4H,1-2H3
• Isómeros SMILES: CN(C)C1=NC2=C(C(=CC(=C2)Cl)Cl)C(=O)O1
• PubChem CID: 2767150
• Peso molecular: 259.09

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: Dialkylarylamines Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Dialkylarylamine - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 259.089 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 257.996 Da
• Monoisotopic Mass: 257.996 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 333.000
• 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