Linezolid N-Oxide - ≥95% , CAS No.189038-36-6

CAS: 189038-36-6 Cat. No.: L977008 Molecular Weight: 353.35 PubChem CID: 486305

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)[N+]3(CCOCC3)[O-])F
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-(4-oxidomorpholin-4-ium-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• InChIKey: CMFKNYFIQWSUNN-ZDUSSCGKSA-N
• INCHI: 1S/C16H20FN3O5/c1-11(21)18-9-13-10-19(16(22)25-13)12-2-3-15(14(17)8-12)20(23)4-6-24-7-5-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
• Isomeric SMILES: CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)[N+]3(CCOCC3)[O-])F
• PubChem CID: 486305
• Molecular Weight: 353.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Fluorobenzenes Oxazolidinones Aryl fluorides Acetamides Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Trisubstituted amine oxides and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxazolidinone - Acetamide - Oxazolidine - Carbamic acid ester - Carboxamide group - Carbonic acid derivative - Secondary carboxylic acid amide - N-oxide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Trisubstituted n-oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 353.350 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 353.139 Da
• Monoisotopic Mass: 353.139 Da
• Topological Polar Surface Area: 85.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 514.000
• 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