3-(3-methoxyphenyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 810906
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: o1nc(cc1C=O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1noc(c1)C=O
• InChI: InChI=1S/C11H9NO3/c1-14-9-4-2-3-8(5-9)11-6-10(7-13)15-12-11/h2-7H,1H3
• InChIKey: VQESCRHKDYWZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(3-METHOXY-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 251912-68-2

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.845699
• LogD (pH = 7.4): 1.8456991
• Log P: 1.8456991
• Molar Refractivity: 55.1889 cm^3
• Polarizability: 21.683033 Å^3
• Polar Surface Area: 52.33 Å^2

PROPERTIES

Product Information

• Purity: 98%