3-(3,4-dimethylphenyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 799299
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: o1nc(cc1C=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1onc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-10(5-9(8)2)12-6-11(7-14)15-13-12/h3-7H,1-2H3
• InChIKey: NKCCZRTTZWSJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(3,4-Dimethyl-phenyl)-isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 885273-72-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.030213
• LogD (pH = 7.4): 3.030213
• Log P: 3.030213
• Molar Refractivity: 58.8081 cm^3
• Polarizability: 22.697763 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%