(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanol

• ChemBase ID: 101116
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1c(oc(c1C)CO)c1ccccc1
• Canonical SMILES: OCc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3
• InChIKey: AYYRFLIHPSSQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-2-phenyl-1,3-oxazol-5-yl)methanol
• IUPAC Traditional name: (4-methyl-2-phenyl-1,3-oxazol-5-yl)methanol
• Synonyms: (4-methyl-2-phenyl-1,3-oxazol-5-yl)methanol

Database IDs

• CAS Number: 248924-06-3
• MDL Number: MFCD11055262
• PubChem SID: 162086719
• PubChem CID: 23438974

CALCULATED PROPERTIES

• Acid pKa: 13.560591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2239277
• LogD (pH = 7.4): 1.2239287
• Log P: 1.2239289
• Molar Refractivity: 63.1539 cm^3
• Polarizability: 20.802723 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true