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

• ChemBase ID: 115252
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(c2cc(no2)CO)oc2c(c1)cccc2
• Canonical SMILES: OCc1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H9NO3/c14-7-9-6-12(16-13-9)11-5-8-3-1-2-4-10(8)15-11/h1-6,14H,7H2
• InChIKey: JSULBSNOBUKNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986427
• PubChem SID: 162101295
• PubChem CID: 33676715

CALCULATED PROPERTIES

• Acid pKa: 13.654834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2982643
• LogD (pH = 7.4): 1.2982641
• Log P: 1.2982644
• Molar Refractivity: 57.526 cm^3
• Polarizability: 24.12402 Å^3
• Polar Surface Area: 59.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.778

Product Information

• Purity: 95+%