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

• ChemBase ID: 115244
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(cc(no1)CO)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CO
• InChI: InChI=1S/C11H11NO3/c1-14-10-4-2-3-8(5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3
• InChIKey: LAVUQMHQMVQVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11868818
• PubChem SID: 162099896
• PubChem CID: 33676689

CALCULATED PROPERTIES

• Acid pKa: 13.719406
• 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: 22.237047 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.806

Product Information

• Purity: 95+%