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

• ChemBase ID: 801914
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C(=O)(C)c1ncoc1
• Canonical SMILES: CC(=O)c1cocn1
• InChI: InChI=1S/C5H5NO2/c1-4(7)5-2-8-3-6-5/h2-3H,1H3
• InChIKey: NGZJBIGWTNAOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-oxazol-4-yl)ethanone
• Synonyms: 1-(1,3-OXAZOL-4-YL)ETHANONE

Database IDs

• CAS Number: 859046-10-9

CALCULATED PROPERTIES

• Acid pKa: 14.063348
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.141365
• LogD (pH = 7.4): -0.14136505
• Log P: -0.14136496
• Molar Refractivity: 26.7982 cm^3
• Polarizability: 10.125408 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%