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

• ChemBase ID: 810957
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: o1c(nc(c1)C=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1coc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-10(5-9(8)2)12-13-11(6-14)7-15-12/h3-7H,1-2H3
• InChIKey: WHCYEAQWWRLBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-32-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3537955
• LogD (pH = 7.4): 3.3537958
• Log P: 3.3537958
• Molar Refractivity: 68.1502 cm^3
• Polarizability: 22.012705 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%