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

• ChemBase ID: 115354
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(oc(nn1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-2-15-11(14)10-13-12-9(16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: IHWHTIPPAPNKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16691-25-1
• MDL Number: MFCD03753690
• PubChem SID: 162100037
• PubChem CID: 651752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7172856
• LogD (pH = 7.4): 1.7172856
• Log P: 1.5172856
• Molar Refractivity: 68.3363 cm^3
• Polarizability: 22.021767 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Partition Coefficient: 2.55
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%; 95+%; 98%