2-(2-Nitrophenyl)imidazo[1,2-a]pyridine - ≥95% , CAS No.126267-63-8

CAS: 126267-63-8 Cat. No.: N1017774 Molecular Weight: 239.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CN3C=CC=CC3=N2)[N+](=O)[O-]
• IUPAC Name: 2-(2-nitrophenyl)imidazo[1,2-a]pyridine
• InChIKey: DTBSXWZAGZBRTA-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O2/c17-16(18)12-6-2-1-5-10(12)11-9-15-8-4-3-7-13(15)14-11/h1-9H
• Molecular Weight: 239.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Nitrobenzenes Imidazopyridines Imidazo[1,2-a]pyridines Nitroaromatic compounds Pyridines and derivatives N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazopyridine - Imidazo[1,2-a]pyridine - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 239.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.069 Da
• Monoisotopic Mass: 239.069 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• 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