1-(4-methyl-1,3-oxazol-5-yl)ethan-1-one

• ChemBase ID: 798427
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C(=O)(C)c1ocnc1C
• Canonical SMILES: CC(=O)c1ocnc1C
• InChI: InChI=1S/C6H7NO2/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3
• InChIKey: BYBRWPKBEPJABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1,3-oxazol-5-yl)ethanone
• Synonyms: 1-(4-methyloxazol-5-yl)ethanone

Database IDs

• CAS Number: 23012-19-3

CALCULATED PROPERTIES

• Acid pKa: 14.047766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.47584417
• LogD (pH = 7.4): -0.4758441
• Log P: -0.475844
• Molar Refractivity: 31.6392 cm^3
• Polarizability: 11.873603 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%