1,6-Naphthyridin-5-yl trifluoromethanesulfonate - ≥95% , CAS No.909649-09-8

CAS: 909649-09-8 Cat. No.: N999623 Peso molecular: 278.21 Número EC: 814-540-7 PubChem CID: 44890805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=CN=C2OS(=O)(=O)C(F)(F)F)N=C1
• IUPAC Name: 1,6-naphthyridin-5-yl trifluoromethanesulfonate
• InChIKey: JEFYTZPTJXLZSK-UHFFFAOYSA-N
• INCHI: 1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
• Isómeros SMILES: C1=CC2=C(C=CN=C2OS(=O)(=O)C(F)(F)F)N=C1
• PubChem CID: 44890805
• Peso molecular: 278.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Trifluoromethanesulfonates Sulfonic acid esters Pyridines and derivatives Organosulfonic acid esters Sulfonyls Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Trifluoromethanesulfonate - Pyridine - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: 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 These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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

Propiedades químicas y físicas

• Peso molecular: 278.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 277.997 Da
• Monoisotopic Mass: 277.997 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 393.000
• 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