(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone - ≥97% , CAS No.16251-45-9

CAS: 16251-45-9 Cat. No.: I167709 Molecular Weight: 177.2 EC Number: 846-836-7

GRADE & PURITY ≥97%

Synonyms

(4S,5R)-4-methyl-5-phenyl-oxazolidin-2-one | (4S,5R)-4-Methyl-5-phenyloxazolidin-2-one | AC-33543 | cis-4-Methyl-5-phenyloxazolidin-2-one | MFCD00066226 | 4-Methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-ol | PZO2G7843G | SCHEMBL4687 | PS-3385 | UNII-4KSX5DI61K

Storage

Room temperature

Shipped In

Normal

Overview

(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone may be used to synthesize (4S,5R)-N-tert-butyloxycarbonyl)-4-methyl-5-carboxy-2-oxazolidinone[2] and (+)-pumiliotoxin B.

Specifications

Synonyms

(4S, 5R)-4-methyl-5-phenyl-oxazolidin-2-one | (4S, 5R)-4-Methyl-5-phenyloxazolidin-2-one | AC-33543 | cis-4-Methyl-5-phenyloxazolidin-2-one | MFCD00066226 | 4-Methyl-5-phenyl-4, 5-dihydro-1, 3-oxazol-2-ol | PZO2G7843G | SCHEMBL4687 | PS-3385 | UNII-4KSX5DI61K

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760269
• Canonical Smiles: CC1C(OC(=O)N1)C2=CC=CC=C2
• IUPAC Name: (4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• InChIKey: PPIBJOQGAJBQDF-CBAPKCEASA-N
• INCHI: 1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m0/s1
• Isomeric SMILES: C[C@H]1[C@H](OC(=O)N1)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 177.2
• Reaxy-Rn: 142325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=142325&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 Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - 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

• Melt Point(°C): 122℃
• Molecular Weight: 177.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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