1-(dimethyl-1,3-oxazol-5-yl)propan-2-one

• ChemBase ID: 806454
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(C(=O)C)c1oc(nc1C)C
• Canonical SMILES: CC(=O)Cc1oc(nc1C)C
• InChI: InChI=1S/C8H11NO2/c1-5(10)4-8-6(2)9-7(3)11-8/h4H2,1-3H3
• InChIKey: PKMSYRKAQVGLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-oxazol-5-yl)propan-2-one
• IUPAC Traditional name: 1-(dimethyl-1,3-oxazol-5-yl)propan-2-one
• Synonyms: 1-(2,4-DIMETHYLOXAZOL-5-YL)PROPAN-2-ONE

Database IDs

• CAS Number: 1196154-14-9

CALCULATED PROPERTIES

• Acid pKa: 12.343623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.05693315
• LogD (pH = 7.4): 0.05694192
• Log P: 0.056947038
• Molar Refractivity: 40.5358 cm^3
• Polarizability: 15.461613 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%