(R)-5-(Chloromethyl)-3-(3-fluoro-4-morpholinophenyl)oxazolidin-2-one - ≥98% , CAS No.496031-57-3

CAS: 496031-57-3 Cat. No.: R184766 Molecular Weight: 314.7 PubChem CID: 46176945

GRADE & PURITY ≥98%

Synonyms

DS-2514 | AKOS016006443 | 9-Allylidene-2-(trifluoromethyl)thioxanthene 10-Oxide; 2-Oxazolidinone, 5-(chloromethyl)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-, (5R)-; (5R)-5-(Chloromethyl)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxazolidinone | 2-Oxazolidinone,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-2514 | AKOS016006443 | 9-Allylidene-2-(trifluoromethyl)thioxanthene 10-Oxide; 2-Oxazolidinone, 5-(chloromethyl)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-, (5R)-; (5R)-5-(Chloromethyl)-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxazolidinone | 2-Oxazolidinone,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770668
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770668
• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CCl)F
• IUPAC Name: (5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
• InChIKey: IZNZPAMEUUTJRA-NSHDSACASA-N
• INCHI: 1S/C14H16ClFN2O3/c15-8-11-9-18(14(19)21-11)10-1-2-13(12(16)7-10)17-3-5-20-6-4-17/h1-2,7,11H,3-6,8-9H2/t11-/m0/s1
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CCl)F
• PubChem CID: 46176945
• Molecular Weight: 314.7

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: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Oxazolidinones Aryl fluorides Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Oxazolidinone - Monocyclic benzene moiety - Benzenoid - Oxazolidine - Carbamic acid ester - Tertiary amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Alkyl chloride - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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: 314.740 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 314.083 Da
• Monoisotopic Mass: 314.083 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 381.000
• 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