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

• ChemBase ID: 806453
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: C(C(=O)C)c1oc(nc1)C
• Canonical SMILES: CC(=O)Cc1cnc(o1)C
• InChI: InChI=1S/C7H9NO2/c1-5(9)3-7-4-8-6(2)10-7/h4H,3H2,1-2H3
• InChIKey: DRQFJKCYFJLQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-05-5

CALCULATED PROPERTIES

• Acid pKa: 12.063045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.07444047
• LogD (pH = 7.4): -0.07443278
• Log P: -0.074423134
• Molar Refractivity: 35.9443 cm^3
• Polarizability: 13.706033 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%