[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 810894
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(O)c1onc(c1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1noc(c1)CO
• InChI: InChI=1S/C12H13NO2/c1-2-9-3-5-10(6-4-9)12-7-11(8-14)15-13-12/h3-7,14H,2,8H2,1H3
• InChIKey: ATKDQLVYVLVRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-ETHYL-PHENYL)-ISOXAZOL-5-YL]-METHANOL

Database IDs

• CAS Number: 885273-68-7

CALCULATED PROPERTIES

• Acid pKa: 13.311834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.481508
• LogD (pH = 7.4): 2.4815078
• Log P: 2.4815083
• Molar Refractivity: 58.5998 cm^3
• Polarizability: 23.33013 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%