methyl 5-bromo-1H-imidazo[4,5-b]pyridine-2-carboxylate - ≥97% , CAS No.1257852-22-4

CAS: 1257852-22-4 Cat. No.: M1047569 PubChem CID: 71304447

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NC2=C(N1)C=CC(=N2)Br
• IUPAC Name: methyl 5-bromo-1H-imidazo[4,5-b]pyridine-2-carboxylate
• InChIKey: QZFRYYLVBAYEHH-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN3O2/c1-14-8(13)7-10-4-2-3-5(9)11-6(4)12-7/h2-3H,1H3,(H,10,11,12)
• Isomeric SMILES: COC(=O)C1=NC2=C(N1)C=CC(=N2)Br
• Alternate CAS: 1257852-22-4
• PubChem CID: 71304447

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: 2-halopyridines Aryl bromides Methyl esters Imidazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - 2-halopyridine - Aryl bromide - Aryl halide - Pyridine - Azole - Imidazole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen 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: 256.060 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.964 Da
• Monoisotopic Mass: 254.964 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 239.000
• 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