3-Methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridin-6(7H)-one , CAS No.380419-58-9

CAS: 380419-58-9 Cat. No.: M1025789 Molecular Weight: 218.130

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NOC2=C1C(=CC(=O)N2)C(F)(F)F
• IUPAC Name: 3-methyl-4-(trifluoromethyl)-7H-[1,2]oxazolo[5,4-b]pyridin-6-one
• InChIKey: RGQRHWVSIRUQIA-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N2O2/c1-3-6-4(8(9,10)11)2-5(14)12-7(6)15-13-3/h2H,1H3,(H,12,14)
• Molecular Weight: 218.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolopyridines
• Alternative Parents: Hydroxypyridines Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-oxazolopyridine - Hydroxypyridine - Pyridine - Azole - Isoxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolopyridines. These are aromatic compounds containing an isoxazole ring fused to a pyridine ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. 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: 218.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 218.03 Da
• Monoisotopic Mass: 218.03 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 326.000
• 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