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

• ChemBase ID: 80739
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: n1c(cc(o1)c1cccs1)CO
• Canonical SMILES: OCc1noc(c1)c1cccs1
• InChI: InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
• InChIKey: HUAGDHXVPCSWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 194491-44-6
• MDL Number: MFCD03086162
• PubChem SID: 162067859
• PubChem CID: 2776547

CALCULATED PROPERTIES

• Acid pKa: 13.687149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99628776
• LogD (pH = 7.4): 0.99628764
• Log P: 0.9962879
• Molar Refractivity: 45.6973 cm^3
• Polarizability: 18.403652 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-55°C
• Partition Coefficient: 0.993

Product Information

• Purity: 95+%; 97%