(S)-4-Benzyl-3-(3-methylbutanoyl)oxazolidin-2-one - ≥97% , CAS No.104266-90-2

CAS: 104266-90-2 Cat. No.: B725564 Molecular Weight: 261.32

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CC(=O)N1C(COC1=O)CC2=CC=CC=C2
• IUPAC Name: (4S)-4-benzyl-3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
• InChIKey: JHGXEUXQJIKZMY-ZDUSSCGKSA-N
• INCHI: 1S/C15H19NO3/c1-11(2)8-14(17)16-13(10-19-15(16)18)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t13-/m0/s1
• Isomeric SMILES: CC(C)CC(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
• Molecular Weight: 261.32
• Reaxy-Rn: 40266728
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40266728&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Benzene and substituted derivatives Dicarboximides Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Dicarboximide - Carbamic acid ester - Azacycle - Carboxylic acid derivative - Oxacycle - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 261.320 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.136 Da
• Monoisotopic Mass: 261.136 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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