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

• ChemBase ID: 286121
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(onc1c1ccccc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-13(11-7-3-1-4-8-11)15-16-14(17-19-15)12-9-5-2-6-10-12/h1-10,13,18H
• InChIKey: XPHIXQVOMDWBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19196008
• PubChem SID: 180671652
• PubChem CID: 45105007

CALCULATED PROPERTIES

• Acid pKa: 11.943569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.455083
• LogD (pH = 7.4): 3.4550705
• Log P: 3.455083
• Molar Refractivity: 82.586 cm^3
• Polarizability: 27.760725 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%