ethyl 3-(propan-2-yl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 802876
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: o1nc(nc1C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)c1onc(n1)C(C)C
• InChI: InChI=1S/C8H12N2O3/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3
• InChIKey: PTWUNLQIQBOQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(propan-2-yl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-isopropyl-1,2,4-oxadiazole-5-carboxylate
• Synonyms: ETHYL 3-ISOPROPYL-1,2,4-OXADIAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 163719-70-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2909098
• LogD (pH = 7.4): 2.2909098
• Log P: 1.8909097
• Molar Refractivity: 46.751 cm^3
• Polarizability: 17.277508 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%