4-methyl-1,3-oxazolidin-2-one

• ChemBase ID: 72208
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C1(NC(=O)OC1)C
• Canonical SMILES: CC1COC(=O)N1
• InChI: InChI=1S/C4H7NO2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3,(H,5,6)
• InChIKey: VAJFEOKPKHIPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-methyl-1,3-oxazolidin-2-one
• Synonyms: 4-Methyl-1,3-oxazolidin-2-one

Database IDs

• CAS Number: 16112-59-7
• MDL Number: MFCD20502409; MFCD06656589
• PubChem SID: 162037323
• PubChem CID: 9855455

CALCULATED PROPERTIES

• Acid pKa: 12.96323
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.057728942
• LogD (pH = 7.4): 0.057727903
• Log P: 0.057728954
• Molar Refractivity: 23.436 cm^3
• Polarizability: 9.348352 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT