3-Nitroimidazo[1，2-b]pyridazine - ≥95% , CAS No.18087-75-7

CAS: 18087-75-7 Cat. No.: N728838 Peso molecular: 164.12 PubChem CID: 16740706

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NC=C(N2N=C1)[N+](=O)[O-]
• IUPAC Name: 3-nitroimidazo[1,2-b]pyridazine
• InChIKey: YWTZZJSJUVSJKG-UHFFFAOYSA-N
• INCHI: 1S/C6H4N4O2/c11-10(12)6-4-7-5-2-1-3-8-9(5)6/h1-4H
• Isómeros SMILES: C1=CC2=NC=C(N2N=C1)[N+](=O)[O-]
• PubChem CID: 16740706
• Peso molecular: 164.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Nitroaromatic compounds Pyridazines and derivatives N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Nitroimidazole - N-substituted imidazole - Pyridazine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro 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: 164.120 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.033 Da
• Monoisotopic Mass: 164.033 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 192.000
• 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