2,4-dimethyl-1,3-oxazole-5-carbaldehyde

• ChemBase ID: 798459
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: o1c(nc(c1C=O)C)C
• Canonical SMILES: O=Cc1oc(nc1C)C
• InChI: InChI=1S/C6H7NO2/c1-4-6(3-8)9-5(2)7-4/h3H,1-2H3
• InChIKey: OPTYBWVHZBYRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-dimethyl-1,3-oxazole-5-carbaldehyde
• Synonyms: 2,4-dimethyloxazole-5-carboxaldehyde; 2,4-Dimethyl-oxazole-5-carbaldehyde

Database IDs

• CAS Number: 69062-86-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19792578
• LogD (pH = 7.4): -0.19792445
• Log P: -0.19792444
• Molar Refractivity: 32.2611 cm^3
• Polarizability: 11.802694 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%; 98%