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

• ChemBase ID: 72173
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1c(onc1CO)C1CCC1
• Canonical SMILES: OCc1noc(n1)C1CCC1
• InChI: InChI=1S/C7H10N2O2/c10-4-6-8-7(11-9-6)5-2-1-3-5/h5,10H,1-4H2
• InChIKey: XGAMUGSDYPGXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915925-42-7
• MDL Number: MFCD08691638
• PubChem SID: 162037309
• PubChem CID: 28064201

CALCULATED PROPERTIES

• Acid pKa: 13.227349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.846627
• LogD (pH = 7.4): 0.8466264
• Log P: 0.846627
• Molar Refractivity: 39.4416 cm^3
• Polarizability: 14.541196 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT