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

• ChemBase ID: 59428
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: o1c(nnc1O)C1CCC1
• Canonical SMILES: Oc1nnc(o1)C1CCC1
• InChI: InChI=1S/C6H8N2O2/c9-6-8-7-5(10-6)4-2-1-3-4/h4H,1-3H2,(H,8,9)
• InChIKey: GWNHOOFZBSVHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-cyclobutyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Cyclobutyl-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 1255147-05-7
• MDL Number: MFCD18064645
• PubChem SID: 162064191
• PubChem CID: 51072301

CALCULATED PROPERTIES

• Log P: 0.6827998
• Molar Refractivity: 34.8787 cm^3
• Polarizability: 12.722201 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.840615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7199223
• LogD (pH = 7.4): -1.043283

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false