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

• ChemBase ID: 811009
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(O)c1nc(oc1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1occ(n1)CO
• InChI: InChI=1S/C11H11NO3/c1-14-10-5-3-2-4-9(10)11-12-8(6-13)7-15-11/h2-5,7,13H,6H2,1H3
• InChIKey: JRMGCLPKJFGBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-96-1

CALCULATED PROPERTIES

• Acid pKa: 13.713212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0963581
• LogD (pH = 7.4): 1.0963581
• Log P: 1.0963583
• Molar Refractivity: 64.6259 cm^3
• Polarizability: 21.566576 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%