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

• ChemBase ID: 270940
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(onc1CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(n1)CO
• InChI: InChI=1S/C10H10N2O3/c1-14-8-4-2-7(3-5-8)10-11-9(6-13)12-15-10/h2-5,13H,6H2,1H3
• InChIKey: FSYAFBNYQOUWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027670
• PubChem SID: 164326850
• PubChem CID: 50989249

CALCULATED PROPERTIES

• Acid pKa: 13.218285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3584461
• LogD (pH = 7.4): 1.3584455
• Log P: 1.3584461
• Molar Refractivity: 64.5655 cm^3
• Polarizability: 20.716728 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%