2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

• ChemBase ID: 123833
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc(no1)C)c1c(O)cccc1
• Canonical SMILES: Cc1noc(n1)c1ccccc1O
• InChI: InChI=1S/C9H8N2O2/c1-6-10-9(13-11-6)7-4-2-3-5-8(7)12/h2-5,12H,1H3
• InChIKey: BNZFLGOJGSANMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
• Synonyms: 2-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

Database IDs

• CAS Number: 79349-23-8
• MDL Number: MFCD01130994
• PubChem SID: 162218186
• PubChem CID: 6288418

CALCULATED PROPERTIES

• Acid pKa: 8.282202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0768151
• LogD (pH = 7.4): 2.0242677
• Log P: 2.0775287
• Molar Refractivity: 58.381 cm^3
• Polarizability: 18.094881 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true