5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116383
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: o1c(nnc1N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C10H11N3O2/c1-2-14-8-5-3-7(4-6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
• InChIKey: MMYOEVKGOLHINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-amine; 5-(4-Ethoxy-phenyl)-[1,3,4]oxadiazol-2-ylamine

Database IDs

• CAS Number: 90840-51-0
• MDL Number: MFCD03984470
• PubChem SID: 162101716
• PubChem CID: 2369673

CALCULATED PROPERTIES

• Acid pKa: 12.986137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0339164
• LogD (pH = 7.4): 1.0339155
• Log P: 1.0339165
• Molar Refractivity: 67.4707 cm^3
• Polarizability: 21.217577 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Partition Coefficient: 2.521
• Hydrophobicity(logP): 1.258

Product Information

• Purity: 95%; 95+%