5-[4-(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115781
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: o1c(nnc1N)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1nnc(o1)N)C
• InChI: InChI=1S/C11H13N3O2/c1-7(2)15-9-5-3-8(4-6-9)10-13-14-11(12)16-10/h3-7H,1-2H3,(H2,12,14)
• InChIKey: KNQKWCGXFNREML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(propan-2-yloxy)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-isopropoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-isopropoxyphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652943
• PubChem SID: 162100685
• PubChem CID: 49657826

CALCULATED PROPERTIES

• Acid pKa: 12.985369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4504913
• LogD (pH = 7.4): 1.4504905
• Log P: 1.4504915
• Molar Refractivity: 71.8895 cm^3
• Polarizability: 23.05415 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.983

Product Information

• Purity: 95+%