7-bromo-1-methyl-5H-imidazo[4,5-c]pyridin-4-one - ≥97% , CAS No.163452-73-1

CAS: 163452-73-1 Cat. No.: B680111 Molecular Weight: 228.05 EC Number: 958-184-1 PubChem CID: 915511

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=NC2=C1C(=CNC2=O)Br
• IUPAC Name: 7-bromo-1-methyl-5H-imidazo[4,5-c]pyridin-4-one
• InChIKey: RXERNKSTSSWUPU-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrN3O/c1-11-3-10-5-6(11)4(8)2-9-7(5)12/h2-3H,1H3,(H,9,12)
• Isomeric SMILES: CN1C=NC2=C1C(=CNC2=O)Br
• PubChem CID: 915511
• Molecular Weight: 228.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines
      • Subclass Imidazopyridinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Imidazopyridinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridinones
• Alternative Parents: Imidazo-[4,5-c]pyridines Pyridinones N-substituted imidazoles Aryl bromides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridinone - Imidazo-[4,5-c]pyridine - Pyridinone - Aryl bromide - Aryl halide - Pyridine - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridinones. These are compounds containing an imidazopyridine moiety where the pyridine ring bears a ketone group.
• 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: 228.050 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 226.969 Da
• Monoisotopic Mass: 226.969 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 253.000
• 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