3,4-dimethyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 69037
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: O1N=C(C(C1=O)C)C
• Canonical SMILES: O=C1ON=C(C1C)C
• InChI: InChI=1S/C5H7NO2/c1-3-4(2)6-8-5(3)7/h3H,1-2H3
• InChIKey: UYYXCVRLRKSYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 3,4-dimethyl-4H-1,2-oxazol-5-one
• Synonyms: 3,4-Dimethylisoxazol-5(4H)-one

Database IDs

• CAS Number: 15731-93-8
• PubChem SID: 162034766
• PubChem CID: 544116

CALCULATED PROPERTIES

• Acid pKa: 8.782745
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91675246
• LogD (pH = 7.4): 0.8996952
• Log P: 0.917213
• Molar Refractivity: 27.4429 cm^3
• Polarizability: 10.759441 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%