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

• ChemBase ID: 811033
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: o1c(ncc1C=O)C
• Canonical SMILES: Cc1ncc(o1)C=O
• InChI: InChI=1S/C5H5NO2/c1-4-6-2-5(3-7)8-4/h2-3H,1H3
• InChIKey: GMUISAQLYQMSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-1,3-oxazole-5-carbaldehyde
• Synonyms: 2-METHYL-OXAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 153138-05-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.32929638
• LogD (pH = 7.4): -0.32929462
• Log P: -0.3292946
• Molar Refractivity: 27.6696 cm^3
• Polarizability: 10.05591 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%