3-methyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 65995
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: N1(C(=O)OCC1=O)C
• Canonical SMILES: CN1C(=O)COC1=O
• InChI: InChI=1S/C4H5NO3/c1-5-3(6)2-8-4(5)7/h2H2,1H3
• InChIKey: SHZGPUUYVAWLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-methyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-Methyl-1,3-oxazolidine-2,4-dione

Database IDs

• CAS Number: 14422-90-3
• MDL Number: MFCD22126130
• PubChem SID: 162031734
• PubChem CID: 12275362

CALCULATED PROPERTIES

• Polarizability: 9.529729 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.4664755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49738383
• LogD (pH = 7.4): -0.49738753
• Log P: -0.4973838
• Molar Refractivity: 23.993 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%