benzyl (S)-2,5-dioxooxazolidine-4-acetate - ≥98% , CAS No.13590-42-6

CAS: 13590-42-6 Cat. No.: S302480 Molecular Weight: 249.21 EC Number: 237-026-9 PubChem CID: 11736783

GRADE & PURITY ≥98%

Synonyms

AS-71304 | (S)-2,5-Dioxo-4-oxazolidineacetic acid phenylmethyl ester | (S)-Benzyl2-(2,5-dioxooxazolidin-4-yl)acetate | A927486 | MFCD16037555 | SCHEMBL9886347 | BENZYL 2-[(4S)-2,5-DIOXO-1,3-OXAZOLIDIN-4-YL]ACETATE | benzyl (1,2,3,4-tetrahydro-2,5-dioxo-1,

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AS-71304 | (S)-2, 5-Dioxo-4-oxazolidineacetic acid phenylmethyl ester | (S)-Benzyl2-(2, 5-dioxooxazolidin-4-yl)acetate | A927486 | MFCD16037555 | SCHEMBL9886347 | BENZYL 2-[(4S)-2, 5-DIOXO-1, 3-OXAZOLIDIN-4-YL]ACETATE | benzyl (1, 2, 3, 4-tetrahydro-2, 5-dioxo-1,

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766689
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766689
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CC2C(=O)OC(=O)N2
• IUPAC Name: benzyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate
• InChIKey: QNIPTEJAZIWFHH-VIFPVBQESA-N
• INCHI: 1S/C12H11NO5/c14-10(6-9-11(15)18-12(16)13-9)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C[C@H]2C(=O)OC(=O)N2
• PubChem CID: 11736783
• Molecular Weight: 249.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Oxazolidinones Dicarboxylic acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Dicarboxylic acid or derivatives - Oxazolidinone - Oxazolidine - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Sensitivity: Moisture sensitive.
• Molecular Weight: 249.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 249.064 Da
• Monoisotopic Mass: 249.064 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 348.000
• 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

References

1. Huihui Liu, Jie Guo, Wangjing Yin, Hehua Xiong, Ling Chen, Yiling Ruan, Kai Feng, Dan Su, Yi Liu, Xiaolian Sun.  (2025)  Dual-Locked Nanophotosensitizer Harnessing Cerenkov Radiation for Deep Tumor Therapy.  JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:41070728] [10.1021/acs.jmedchem.5c02387]