2-(3-methoxyphenyl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 810976
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: o1c(nc(c1)C=O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1occ(n1)C=O
• InChI: InChI=1S/C11H9NO3/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11/h2-7H,1H3
• InChIKey: YDMNLGWLOAPWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(3-METHOXY-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885272-93-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1692815
• LogD (pH = 7.4): 2.1692817
• Log P: 2.1692817
• Molar Refractivity: 64.531 cm^3
• Polarizability: 21.013323 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%