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

• ChemBase ID: 810946
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(O)c1nc(oc1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)c1occ(n1)CO
• InChI: InChI=1S/C12H13NO2/c1-2-9-4-3-5-10(6-9)12-13-11(7-14)8-15-12/h3-6,8,14H,2,7H2,1H3
• InChIKey: DTPLNUJUGVKXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885272-71-9

CALCULATED PROPERTIES

• Acid pKa: 13.72929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2120192
• LogD (pH = 7.4): 2.2120194
• Log P: 2.2120197
• Molar Refractivity: 67.8049 cm^3
• Polarizability: 22.643845 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%