GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.9

Names and Identifiers

• Canonical Smiles: C1=CC2=NC(=C(N2C=C1)[N+](=O)[O-])Cl
• IUPAC Name: 2-chloro-3-nitroimidazo[1,2-a]pyridine
• InChIKey: MPYABESQQVTTRX-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClN3O2/c8-6-7(11(12)13)10-4-2-1-3-5(10)9-6/h1-4H
• Isomeric SMILES: C1=CC2=NC(=C(N2C=C1)[N+](=O)[O-])Cl
• PubChem CID: 259817
• Molecular Weight: 197.58

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: Imidazo[1,2-a]pyridines Nitroimidazoles Nitroaromatic compounds Pyridines and derivatives N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Imidazo[1,2-a]pyridine - Nitroaromatic compound - Nitroimidazole - Aryl chloride - Aryl halide - N-substituted imidazole - Pyridine - Heteroaromatic compound - Imidazole - Azole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - 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: 197.580 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.999 Da
• Monoisotopic Mass: 196.999 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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