(S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone - ≥98% , CAS No.101711-78-8

CAS: 101711-78-8 Cat. No.: B120929 Peso molecular: 233.27 Número EC: 640-511-1

GRADE & PURITY ≥98%

Synonyms

(4S)-3-propionyl-4-benzyloxazolidinone | AKOS015839019 | J-000484 | AM802842 | AC-23910 | (S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone, 99% | WHOBYFHKONUTMW-NSHDSACASA-N | (4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one | (4S)-(+)-4-Benzyl-3-propionyl-2-ox

Storage

Room temperature

Shipped In

Normal

Descripción general

Versatile chiral auxiliary for asymmetric synthesis

Specifications

Sinónimos

(4S)-3-propionyl-4-benzyloxazolidinone | AKOS015839019 | J-000484 | AM802842 | AC-23910 | (S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone, 99% | WHOBYFHKONUTMW-NSHDSACASA-N | (4S)-4-benzyl-3-propanoyl-1, 3-oxazolidin-2-one | (4S)-(+)-4-Benzyl-3-propionyl-2-ox

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504761025
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761025
• Sonrisas canónicas: CCC(=O)N1C(COC1=O)CC2=CC=CC=C2
• IUPAC Name: (4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
• InChIKey: WHOBYFHKONUTMW-NSHDSACASA-N
• INCHI: 1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
• Isómeros SMILES: CCC(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
• WGK Alemania: 3
• Peso molecular: 233.27
• Reaxy-Rn: 7569744
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7569744&ln=

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 Dicarboximides 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 - Dicarboximide - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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

• Rotación específica [α]: 103° (C=1,EtOH)
• Punto de fusión (°C): 45°C
• Peso molecular: 233.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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