tert-Butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1(2H)-carboxylate - ≥97% , CAS No.138647-49-1

CAS: 138647-49-1 Cat. No.: T190791 Peso molecular: 331.31 Número EC: 689-280-9 PubChem CID: 10991161

GRADE & PURITY ≥97%

Synonyms

t-butyl 4-{[(trifluoromethyl)sulfonyl]oxy}-3,6dihydropyridine-1(2h)-carboxylate | tert-butyl 4-(((trifluoromethyl)sulfonyl)oxy)-3,6-dihydro-1(2H)-pyridinecarboxylate | 1-t-Butoxycarbonyl-4-trifluoromethansulfonyloxy-1,2,3,6-tetrahydropyridine | Cinnamic a

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

t-butyl 4-{[(trifluoromethyl)sulfonyl]oxy}-3, 6dihydropyridine-1(2h)-carboxylate | tert-butyl 4-(((trifluoromethyl)sulfonyl)oxy)-3, 6-dihydro-1(2H)-pyridinecarboxylate | 1-t-Butoxycarbonyl-4-trifluoromethansulfonyloxy-1, 2, 3, 6-tetrahydropyridine | Cinnamic a

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504765851
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765851
• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: tert-butyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
• InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N
• INCHI: 1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(=CC1)OS(=O)(=O)C(F)(F)F
• PubChem CID: 10991161
• Peso molecular: 331.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonic acid esters Organosulfonic acid esters Hydropyridines Sulfonyls Methanesulfonates Carbamate esters Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Hydropyridine - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Carbamic acid ester - Trihalomethane - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Peso molecular: 331.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 331.07 Da
• Monoisotopic Mass: 331.07 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 528.000
• 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