2-Chloro-5-(3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl)pyridine - ≥90% , CAS No.303145-20-2

CAS: 303145-20-2 Cat. No.: C928308 Molecular Weight: 271.71 PubChem CID: 1473391

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C2=NOC(=N2)C3=CN=C(C=C3)Cl
• IUPAC Name: 5-(6-chloropyridin-3-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
• InChIKey: SLRNRSJURNBOPB-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN3O/c1-9-3-2-4-10(7-9)13-17-14(19-18-13)11-5-6-12(15)16-8-11/h2-8H,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)C2=NOC(=N2)C3=CN=C(C=C3)Cl
• PubChem CID: 1473391
• Molecular Weight: 271.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Toluenes 2-halopyridines Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Toluene - 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Oxacycle - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 271.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 271.051 Da
• Monoisotopic Mass: 271.051 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 304.000
• 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