ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 235834
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: c1(nc(on1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)O
• InChI: InChI=1S/C5H6N2O4/c1-2-10-4(8)3-6-5(9)11-7-3/h2H2,1H3,(H,6,7,9)
• InChIKey: WAXXIDGUJFFVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate
• Synonyms: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate

Database IDs

• MDL Number: MFCD18872673
• PubChem SID: 164291744
• PubChem CID: 13597544

CALCULATED PROPERTIES

• Acid pKa: 3.0134368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30263034
• LogD (pH = 7.4): -0.32435927
• Log P: 0.9056427
• Molar Refractivity: 34.5631 cm^3
• Polarizability: 12.640152 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%