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

• ChemBase ID: 115245
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1(cc(no1)CO)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1onc(c1)CO
• InChI: InChI=1S/C12H13NO4/c1-15-10-4-3-8(5-12(10)16-2)11-6-9(7-14)13-17-11/h3-6,14H,7H2,1-2H3
• InChIKey: OBSAVZSFQYYZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09752382
• PubChem SID: 162100716
• PubChem CID: 33676693

CALCULATED PROPERTIES

• Acid pKa: 13.722313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.903797
• LogD (pH = 7.4): 0.9037971
• Log P: 0.90379727
• Molar Refractivity: 61.7338 cm^3
• Polarizability: 24.761698 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.51174

Product Information

• Purity: 95+%