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

• ChemBase ID: 269311
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(oc(n1)CO)c1cc(ccc1)C
• Canonical SMILES: OCc1nnc(o1)c1cccc(c1)C
• InChI: InChI=1S/C10H10N2O2/c1-7-3-2-4-8(5-7)10-12-11-9(6-13)14-10/h2-5,13H,6H2,1H3
• InChIKey: HCMBDGSFVLBUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01755387
• PubChem SID: 164325221
• PubChem CID: 3041364

CALCULATED PROPERTIES

• Acid pKa: 12.955497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79869384
• LogD (pH = 7.4): 0.79869264
• Log P: 0.79869384
• Molar Refractivity: 63.2693 cm^3
• Polarizability: 19.942186 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.153

Product Information

• Purity: 95%