3-bromo-5-methyl[1,6]naphthyridin-2(1H)-one - ≥95% , CAS No.147293-25-2

CAS: 147293-25-2 Cat. No.: B1005590 Molecular Weight: 239.08 PubChem CID: 45588396

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC=CC2=C1C=C(C(=O)N2)Br
• IUPAC Name: 3-bromo-5-methyl-1H-1,6-naphthyridin-2-one
• InChIKey: QGAALXRVYLRZQM-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2O/c1-5-6-4-7(10)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,12,13)
• Isomeric SMILES: CC1=NC=CC2=C1C=C(C(=O)N2)Br
• PubChem CID: 45588396
• Molecular Weight: 239.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Pyridinones Methylpyridines Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Pyridinone - Methylpyridine - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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

• Melt Point(°C): 261-263
• Molecular Weight: 239.070 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 237.974 Da
• Monoisotopic Mass: 237.974 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 264.000
• 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