Oxazolo(4,5-b)pyridine, 2-(2,6-difluorophenyl)- - ≥95% , CAS No.52333-73-0

CAS: 52333-73-0 Cat. No.: O1023626 PubChem CID: 3040487

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)F)C2=NC3=C(O2)C=CC=N3)F
• IUPAC Name: 2-(2,6-difluorophenyl)-[1,3]oxazolo[4,5-b]pyridine
• InChIKey: WSYUPTNOAZFFGN-UHFFFAOYSA-N
• INCHI: 1S/C12H6F2N2O/c13-7-3-1-4-8(14)10(7)12-16-11-9(17-12)5-2-6-15-11/h1-6H
• Isomeric SMILES: C1=CC(=C(C(=C1)F)C2=NC3=C(O2)C=CC=N3)F
• Alternate CAS: 52333-73-0
• PubChem CID: 3040487

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Oxazolopyridines Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - 1,3-oxazolopyridine - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Oxacycle - Azacycle - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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: 232.180 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 232.045 Da
• Monoisotopic Mass: 232.045 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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