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

• ChemBase ID: 58230
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: n1nc(oc1CC)O
• Canonical SMILES: CCc1nnc(o1)O
• InChI: InChI=1S/C4H6N2O2/c1-2-3-5-6-4(7)8-3/h2H2,1H3,(H,6,7)
• InChIKey: FOOOCOAXYKESPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-ethyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Ethyl-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 37463-36-8
• MDL Number: MFCD14702908
• PubChem SID: 162062993
• PubChem CID: 14366068

CALCULATED PROPERTIES

• Acid pKa: 3.923225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2013592
• LogD (pH = 7.4): -1.5714835
• Log P: 0.1589708
• Molar Refractivity: 27.5054 cm^3
• Polarizability: 9.8022375 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