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

• ChemBase ID: 248897
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(oc(nn1)c1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)c1ccncc1
• InChI: InChI=1S/C10H9N3O3/c1-2-15-10(14)9-13-12-8(16-9)7-3-5-11-6-4-7/h3-6H,2H2,1H3
• InChIKey: FAKFDZBAFPGQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• Synonyms: ethyl 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD14743159
• PubChem SID: 164304807
• PubChem CID: 22432121

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29938036
• LogD (pH = 7.4): 0.29961023
• Log P: 0.29961318
• Molar Refractivity: 66.1794 cm^3
• Polarizability: 21.166502 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%