tert-Butyl 7-chloro-5-nitro-3H-imidazo[4,5-b]pyridine-3-carboxylate - ≥95% , CAS No.878011-44-0

CAS: 878011-44-0 Cat. No.: T1055093 Molecular Weight: 298.69 PubChem CID: 70700914

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=NC2=C1N=C(C=C2Cl)[N+](=O)[O-]
• IUPAC Name: tert-butyl 7-chloro-5-nitroimidazo[4,5-b]pyridine-3-carboxylate
• InChIKey: MEAFVCNDWZKBPH-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN4O4/c1-11(2,3)20-10(17)15-5-13-8-6(12)4-7(16(18)19)14-9(8)15/h4-5H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=NC2=C1N=C(C=C2Cl)[N+](=O)[O-]
• PubChem CID: 70700914
• Molecular Weight: 298.69

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: Nitroaromatic compounds Carbonylimidazoles Pyridines and derivatives Aryl chlorides Imidolactams N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organochlorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Nitroaromatic compound - Imidazole-1-carbonyl group - Aryl chloride - Aryl halide - N-substituted imidazole - Pyridine - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic salt - Organic cation - 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: 298.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 298.047 Da
• Monoisotopic Mass: 298.047 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• 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