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

• ChemBase ID: 275742
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: c1(ncc(o1)CO)c1sccc1
• Canonical SMILES: OCc1cnc(o1)c1cccs1
• InChI: InChI=1S/C8H7NO2S/c10-5-6-4-9-8(11-6)7-2-1-3-12-7/h1-4,10H,5H2
• InChIKey: BAEODGXBHHBFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686237
• PubChem SID: 164331652
• PubChem CID: 53621875

CALCULATED PROPERTIES

• Acid pKa: 13.418556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8697065
• LogD (pH = 7.4): 0.86970645
• Log P: 0.86970687
• Molar Refractivity: 55.4523 cm^3
• Polarizability: 17.750862 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%