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

• ChemBase ID: 240657
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(onc1CO)c1c(C)cccc1
• Canonical SMILES: OCc1noc(n1)c1ccccc1C
• InChI: InChI=1S/C10H10N2O2/c1-7-4-2-3-5-8(7)10-11-9(6-13)12-14-10/h2-5,13H,6H2,1H3
• InChIKey: YENXGBQLAINRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392190
• PubChem SID: 164296567
• PubChem CID: 71756602

CALCULATED PROPERTIES

• Acid pKa: 13.217475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0543373
• LogD (pH = 7.4): 2.0543365
• Log P: 2.0543373
• Molar Refractivity: 63.1435 cm^3
• Polarizability: 19.942139 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.753

Product Information

• Purity: 95%