5-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 799780
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: O1C(=O)NCC1CO
• Canonical SMILES: OCC1CNC(=O)O1
• InChI: InChI=1S/C4H7NO3/c6-2-3-1-5-4(7)8-3/h3,6H,1-2H2,(H,5,7)
• InChIKey: LSYOFPBORRARMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(hydroxymethyl)oxazolidin-2-one

Database IDs

• CAS Number: 7517-99-9

CALCULATED PROPERTIES

• Acid pKa: 12.75752
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.98918104
• LogD (pH = 7.4): -0.9891827
• Log P: -0.989181
• Molar Refractivity: 24.9797 cm^3
• Polarizability: 10.054855 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%