7-Bromo-1，3-dihydroimidazo[4，5-c]pyridin-2-one - ≥98% , CAS No.161836-12-0

CAS: 161836-12-0 Cat. No.: B699324 Número EC: 860-289-1 PubChem CID: 950765

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=C2C(=C(C=N1)Br)NC(=O)N2
• IUPAC Name: 7-bromo-1,3-dihydroimidazo[4,5-c]pyridin-2-one
• InChIKey: LACRAZSEDWFGFM-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrN3O/c7-3-1-8-2-4-5(3)10-6(11)9-4/h1-2H,(H2,9,10,11)
• Isómeros SMILES: C1=C2C(=C(C=N1)Br)NC(=O)N2
• CAS alternativo: 161836-12-0
• PubChem CID: 950765

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyridines
      • Subclass Imidazopyridinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyridines
• Subclass: Imidazopyridinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridinones
• Alternative Parents: Imidazo-[4,5-c]pyridines Pyridinones Aryl bromides Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridinone - Imidazo-[4,5-c]pyridine - Pyridinone - Aryl bromide - Aryl halide - Pyridine - Imidazole - Azole - Heteroaromatic compound - Urea - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazopyridinones. These are compounds containing an imidazopyridine moiety where the pyridine ring bears a ketone 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: 214.020 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 212.954 Da
• Monoisotopic Mass: 212.954 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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