4-phenyl-1,2,5-oxadiazol-3-ol

• ChemBase ID: 76572
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c(O)c(no1)c1ccccc1
• Canonical SMILES: Oc1nonc1c1ccccc1
• InChI: InChI=1S/C8H6N2O2/c11-8-7(9-12-10-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
• InChIKey: IBSCPVXKXMUJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,5-oxadiazol-3-ol
• IUPAC Traditional name: 4-phenyl-1,2,5-oxadiazol-3-ol
• Synonyms: 3-Hydroxy-4-phenyl-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD00603520
• PubChem SID: 162041476
• PubChem CID: 1415504

CALCULATED PROPERTIES

• Acid pKa: 3.9467657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5897099
• LogD (pH = 7.4): 0.27210504
• Log P: 1.886059
• Molar Refractivity: 43.4872 cm^3
• Polarizability: 17.005 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant