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

• ChemBase ID: 810722
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: O1C(=O)NC(=O)C1C
• Canonical SMILES: O=C1OC(C(=O)N1)C
• InChI: InChI=1S/C4H5NO3/c1-2-3(6)5-4(7)8-2/h2H,1H3,(H,5,6,7)
• InChIKey: ZBBUWSWHUXAKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1,3-oxazolidine-2,4-dione
• Synonyms: 5-METHYL-2,4-OXAZOLIDINEDIONE

Database IDs

• CAS Number: 27770-23-6

CALCULATED PROPERTIES

• Acid pKa: 6.6422353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18216272
• LogD (pH = 7.4): -0.9525218
• Log P: -0.15229562
• Molar Refractivity: 23.5902 cm^3
• Polarizability: 9.529729 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%