2-(propan-2-yl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 309154
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1c(occ1C=O)C(C)C
• Canonical SMILES: O=Cc1coc(n1)C(C)C
• InChI: InChI=1S/C7H9NO2/c1-5(2)7-8-6(3-9)4-10-7/h3-5H,1-2H3
• InChIKey: BGRKZZBBYVTFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-isopropyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-isopropyl-1,3-oxazole-4-carbaldehyde

Database IDs

• CAS Number: 202817-15-0
• MDL Number: MFCD16556114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6687692
• LogD (pH = 7.4): 1.6687695
• Log P: 1.6687695
• Molar Refractivity: 36.6083 cm^3
• Polarizability: 13.697613 Å^3
• Polar Surface Area: 43.1 Å^2