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

• ChemBase ID: 810909
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(O)c1onc(c1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1noc(c1)CO
• InChI: InChI=1S/C11H11NO3/c1-14-11-5-3-2-4-9(11)10-6-8(7-13)15-12-10/h2-6,13H,7H2,1H3
• InChIKey: XYPGDMUIGARFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345967-78-4

CALCULATED PROPERTIES

• Acid pKa: 13.30337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3658469
• LogD (pH = 7.4): 1.3658464
• Log P: 1.365847
• Molar Refractivity: 55.4208 cm^3
• Polarizability: 22.237879 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%