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

• ChemBase ID: 810916
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: o1nc(cc1C=O)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1noc(c1)C=O
• InChI: InChI=1S/C11H9NO3/c1-14-11-5-3-2-4-9(11)10-6-8(7-13)15-12-10/h2-7H,1H3
• InChIKey: XOISEUFQRSBSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 808740-33-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8456991
• LogD (pH = 7.4): 1.8456991
• Log P: 1.8456991
• Molar Refractivity: 55.1889 cm^3
• Polarizability: 21.687092 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%