5-methyl-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 815423
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: o1cnc(c1C)C=O
• Canonical SMILES: Cc1ocnc1C=O
• InChI: InChI=1S/C5H5NO2/c1-4-5(2-7)6-3-8-4/h2-3H,1H3
• InChIKey: QRSJREWBZNZGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 5-methyloxazole-4-carbaldehyde

Database IDs

• CAS Number: 956118-40-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50174356
• LogD (pH = 7.4): 0.501744
• Log P: 0.501744
• Molar Refractivity: 28.1159 cm^3
• Polarizability: 10.056792 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%