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

• ChemBase ID: 58839
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: o1c(nnc1O)C1CC1
• Canonical SMILES: Oc1nnc(o1)C1CC1
• InChI: InChI=1S/C5H6N2O2/c8-5-7-6-4(9-5)3-1-2-3/h3H,1-2H2,(H,7,8)
• InChIKey: XQEHJYQOJAPJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-cyclopropyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Cyclopropyl-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 1227465-66-8
• MDL Number: MFCD16556135
• PubChem SID: 162063602
• PubChem CID: 19876365

CALCULATED PROPERTIES

• Acid pKa: 3.8403628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1646141
• LogD (pH = 7.4): -1.4878379
• Log P: 0.23823118
• Molar Refractivity: 30.2777 cm^3
• Polarizability: 10.914071 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false