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

• ChemBase ID: 101309
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(onc1C)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C10H10N2O2/c1-7-11-10(14-12-7)9-5-3-2-4-8(9)6-13/h2-5,13H,6H2,1H3
• InChIKey: BYRLVHLJWIKABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879896-55-6
• MDL Number: MFCD09025850
• PubChem SID: 162087525
• PubChem CID: 18525834

CALCULATED PROPERTIES

• Acid pKa: 14.986498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5961473
• LogD (pH = 7.4): 1.5961477
• Log P: 1.5961477
• Molar Refractivity: 63.216 cm^3
• Polarizability: 19.93756 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%