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

• ChemBase ID: 60490
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: o1c(nnc1CCC)O
• Canonical SMILES: CCCc1nnc(o1)O
• InChI: InChI=1S/C5H8N2O2/c1-2-3-4-6-7-5(8)9-4/h2-3H2,1H3,(H,7,8)
• InChIKey: VNOBKMZJKWBFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-propyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Propyl-1,3,4-oxadiazol-2-ol

Database IDs

• MDL Number: MFCD19103419
• PubChem SID: 162026231
• PubChem CID: 19876357

CALCULATED PROPERTIES

• Acid pKa: 3.9093065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76437855
• LogD (pH = 7.4): -1.1261826
• Log P: 0.60353947
• Molar Refractivity: 32.1064 cm^3
• Polarizability: 11.608113 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.685

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%