(4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxazolidinone - ≥99% , CAS No.857637-92-4

CAS: 857637-92-4 Cat. No.: S281449 Peso molecular: 523.29 PubChem CID: 11540938

GRADE & PURITY ≥99%

Synonyms

CTK5F5734 | (4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxazolidinone,99% | (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one | MFCD09834832 | (4S,5R)-(-)-4-BENZYL-5-(3,3,4,4,5,5,6,6,7,7,8,8

Storage

Room temperature

Specifications

Sinónimos

CTK5F5734 | (4S, 5R)-(-)-4-Benzyl-5-(3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8-tridecafluorooctyl)-2-oxazolidinone, 99% | (4S, 5R)-4-benzyl-5-(3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8-tridecafluorooctyl)-1, 3-oxazolidin-2-one | MFCD09834832 | (4S, 5R)-(-)-4-BENZYL-5-(3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8

Especificaciones y pureza

≥99%

Información jurídica

Sold under license for research purposes only. Patent PCT US/60/661, 914.

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC2C(OC(=O)N2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• IUPAC Name: (4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• InChIKey: LPSJVRKHQCWHPG-WDEREUQCSA-N
• INCHI: 1S/C18H14F13NO2/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)7-6-11-10(32-12(33)34-11)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,32,33)/t10-,11+/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)C[C@H]2[C@H](OC(=O)N2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• PubChem CID: 11540938
• Peso molecular: 523.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Benzene and substituted derivatives Carbamate esters Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Carbamic acid ester - Azacycle - Oxacycle - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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

• Punto de fusión (°C): 90-95°C
• Peso molecular: 523.299 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 9
• Exact Mass: 523.082 Da
• Monoisotopic Mass: 523.082 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 732.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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