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

• ChemBase ID: 37921
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(cc(no1)CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CO
• InChI: InChI=1S/C11H11NO3/c1-14-10-4-2-8(3-5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3
• InChIKey: FZOLFKJKTKFVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(4-Methoxyphenyl)isoxazol-3-yl]methanol

Database IDs

• CAS Number: 58492-77-6
• MDL Number: MFCD06199341
• PubChem SID: 161001228
• PubChem CID: 16641466

CALCULATED PROPERTIES

• Acid pKa: 13.72479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0614682
• LogD (pH = 7.4): 1.0614684
• Log P: 1.0614686
• Molar Refractivity: 55.2706 cm^3
• Polarizability: 22.233852 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.769

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%