2-(2H-1,3-benzodioxol-5-yl)-3-bromo-6-nitroimidazo[1,2-a]pyridine - ≥95% , CAS No.904814-03-5

CAS: 904814-03-5 Cat. No.: H1022277 Molecular Weight: 362.130

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3=C(N4C=C(C=CC4=N3)[N+](=O)[O-])Br
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-bromo-6-nitroimidazo[1,2-a]pyridine
• InChIKey: RHDNCZFTZISIAU-UHFFFAOYSA-N
• INCHI: 1S/C14H8BrN3O4/c15-14-13(8-1-3-10-11(5-8)22-7-21-10)16-12-4-2-9(18(19)20)6-17(12)14/h1-6H,7H2
• Molecular Weight: 362.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Benzodioxoles Imidazo[1,2-a]pyridines Nitroaromatic compounds N-substituted imidazoles Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Organic oxoazanium compounds Acetals Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Imidazopyridine - Imidazo[1,2-a]pyridine - Nitroaromatic compound - Aryl bromide - Aryl halide - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Organic nitro compound - C-nitro compound - Azacycle - Oxacycle - Organic 1,3-dipolar compound - Acetal - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 362.130 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 360.97 Da
• Monoisotopic Mass: 360.97 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 448.000
• 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