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

• ChemBase ID: 259213
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(nc(on1)CO)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CO
• InChI: InChI=1S/C10H10N2O3/c1-14-8-5-3-2-4-7(8)10-11-9(6-13)15-12-10/h2-5,13H,6H2,1H3
• InChIKey: SAXDWTZLBSWXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442623
• PubChem SID: 164315123
• PubChem CID: 16769433

CALCULATED PROPERTIES

• Acid pKa: 12.831081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3584461
• LogD (pH = 7.4): 1.3584446
• Log P: 1.3584461
• Molar Refractivity: 64.6913 cm^3
• Polarizability: 20.72259 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%