2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethan-1-ol

• ChemBase ID: 798751
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C(Cc1nc(oc1C)c1ccc(cc1)C)O
• Canonical SMILES: OCCc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C13H15NO2/c1-9-3-5-11(6-4-9)13-14-12(7-8-15)10(2)16-13/h3-6,15H,7-8H2,1-2H3
• InChIKey: WTABRJGSWMZKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanol
• Synonyms: 2-(5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl)ethanol

Database IDs

• CAS Number: 157169-71-6

CALCULATED PROPERTIES

• Acid pKa: 15.5563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2040126
• LogD (pH = 7.4): 2.2040248
• Log P: 2.204025
• Molar Refractivity: 73.053 cm^3
• Polarizability: 24.332811 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%