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

• ChemBase ID: 272779
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: n1c(onc1C)C(O)C
• Canonical SMILES: Cc1noc(n1)C(O)C
• InChI: InChI=1S/C5H8N2O2/c1-3(8)5-6-4(2)7-9-5/h3,8H,1-2H3
• InChIKey: IZIZOMNWXFKESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanol
• Synonyms: 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD18335640
• PubChem SID: 164328689
• PubChem CID: 19764155

CALCULATED PROPERTIES

• Acid pKa: 12.882055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23568647
• LogD (pH = 7.4): 0.23568507
• Log P: 0.2356865
• Molar Refractivity: 31.9353 cm^3
• Polarizability: 11.610955 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.966

Product Information

• Purity: 95%