2-(1,3-oxazol-2-yl)acetaldehyde

• ChemBase ID: 803322
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C(C=O)c1occn1
• Canonical SMILES: O=CCc1ncco1
• InChI: InChI=1S/C5H5NO2/c7-3-1-5-6-2-4-8-5/h2-4H,1H2
• InChIKey: LRKUSSBYLTVCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-oxazol-2-yl)acetaldehyde
• IUPAC Traditional name: 2-(1,3-oxazol-2-yl)acetaldehyde
• Synonyms: 1,3-OXAZOL-2-YLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 11.158641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22818832
• LogD (pH = 7.4): -0.22826155
• Log P: -0.22818588
• Molar Refractivity: 26.6268 cm^3
• Polarizability: 10.133885 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%