3-[4-(benzyloxy)phenyl]-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 810902
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: o1nc(cc1C=O)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=Cc1onc(c1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-11-16-10-17(18-21-16)14-6-8-15(9-7-14)20-12-13-4-2-1-3-5-13/h1-11H,12H2
• InChIKey: FHFSYUPEVSXYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(4-BENZYLOXY-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 337355-81-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.570172
• LogD (pH = 7.4): 3.5701723
• Log P: 3.5701723
• Molar Refractivity: 79.8015 cm^3
• Polarizability: 31.279432 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%