5-(4-methylphenyl)-1,3,4-oxadiazol-2-ol

• ChemBase ID: 53655
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: o1c(nnc1O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)O
• InChI: InChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
• InChIKey: DYYZGRGLBXGSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-(4-methylphenyl)-1,3,4-oxadiazol-2-ol
• Synonyms: 5-(4-Methylphenyl)-1,3,4-oxadiazol-2-ol

Database IDs

• MDL Number: MFCD11046712
• PubChem SID: 162058418
• PubChem CID: 12777256

CALCULATED PROPERTIES

• Acid pKa: 4.013617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.801402
• LogD (pH = 7.4): 0.6155498
• Log P: 1.8735619
• Molar Refractivity: 58.5806 cm^3
• Polarizability: 18.098913 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%