3-(propan-2-yl)-1,2,4-oxadiazol-5-ol

• ChemBase ID: 271881
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: n1c(noc1O)C(C)C
• Canonical SMILES: Oc1onc(n1)C(C)C
• InChI: InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
• InChIKey: MSHWTKGAZGNGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2,4-oxadiazol-5-ol
• IUPAC Traditional name: 3-isopropyl-1,2,4-oxadiazol-5-ol
• Synonyms: 3-(propan-2-yl)-1,2,4-oxadiazol-5-ol; 3-isopropyl-1,2,4-oxadiazol-5-ol

Database IDs

• CAS Number: 52366-04-8
• MDL Number: MFCD18089444; MFCD16807838
• PubChem SID: 164327791
• PubChem CID: 22093119

CALCULATED PROPERTIES

• Acid pKa: 3.228906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0063832053
• LogD (pH = 7.4): -0.21844897
• Log P: 1.8996356
• Molar Refractivity: 31.9541 cm^3
• Polarizability: 11.60511 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%