4-methyl-1,3-oxazole-2-carbaldehyde

• ChemBase ID: 815422
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: o1c(nc(c1)C)C=O
• Canonical SMILES: Cc1coc(n1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-3-8-5(2-7)6-4/h2-3H,1H3
• InChIKey: WQFUYXRLSRTPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazole-2-carbaldehyde
• IUPAC Traditional name: 4-methyl-1,3-oxazole-2-carbaldehyde
• Synonyms: 4-methyloxazole-2-carbaldehyde

Database IDs

• CAS Number: 159015-07-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42524734
• LogD (pH = 7.4): 0.42524737
• Log P: 0.42524737
• Molar Refractivity: 27.4069 cm^3
• Polarizability: 10.058742 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%