3,5-Dimethyl-4-(((4-methylquinolin-2-yl)thio)methyl)isoxazole - ≥98% , CAS No.315708-02-2

CAS: 315708-02-2 Cat. No.: D973476 Peso molecular: 284.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC2=CC=CC=C12)SCC3=C(ON=C3C)C
• IUPAC Name: 3,5-dimethyl-4-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,2-oxazole
• InChIKey: BLXVKEMHSWUZEB-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2OS/c1-10-8-16(17-15-7-5-4-6-13(10)15)20-9-14-11(2)18-19-12(14)3/h4-8H,9H2,1-3H3
• Peso molecular: 284.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Methylpyridines Alkylarylthioethers Benzenoids Isoxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Aryl thioether - Methylpyridine - Alkylarylthioether - Pyridine - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Propiedades químicas y físicas

• Peso molecular: 284.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• 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