[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methanol

• ChemBase ID: 270743
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1(nc(on1)CO)c1occc1
• Canonical SMILES: OCc1onc(n1)c1ccco1
• InChI: InChI=1S/C7H6N2O3/c10-4-6-8-7(9-12-6)5-2-1-3-11-5/h1-3,10H,4H2
• InChIKey: HFRJJVIUNJBIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methanol
• IUPAC Traditional name: [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methanol
• Synonyms: [3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methanol

Database IDs

• MDL Number: MFCD12138070
• PubChem SID: 164326653
• PubChem CID: 43558845

CALCULATED PROPERTIES

• Acid pKa: 12.8141985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6101263
• LogD (pH = 7.4): 0.61012465
• Log P: 0.6101263
• Molar Refractivity: 50.619 cm^3
• Polarizability: 15.158086 Å^3
• Polar Surface Area: 72.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%