methyl 1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 240722
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: c1(ncon1)C(=O)OC
• Canonical SMILES: COC(=O)c1nocn1
• InChI: InChI=1S/C4H4N2O3/c1-8-4(7)3-5-2-9-6-3/h2H,1H3
• InChIKey: IYVALCCOSBJXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: methyl 1,2,4-oxadiazole-3-carboxylate
• Synonyms: methyl 1,2,4-oxadiazole-3-carboxylate

Database IDs

• MDL Number: MFCD22628348
• PubChem SID: 164296632
• PubChem CID: 57097530

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.383295
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11762788
• LogD (pH = 7.4): 0.11762788
• Log P: 0.11762788
• Molar Refractivity: 28.3603 cm^3
• Polarizability: 10.132385 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): -0.932

Product Information

• Purity: 95%