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

• ChemBase ID: 115783
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: o1c(nnc1N)c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C11H11N3O2/c1-2-7-15-9-5-3-8(4-6-9)10-13-14-11(12)16-10/h2-6H,1,7H2,(H2,12,14)
• InChIKey: KGWCZVJVBCFRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652945
• PubChem SID: 162100686
• PubChem CID: 49657828

CALCULATED PROPERTIES

• Acid pKa: 12.984989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4083582
• LogD (pH = 7.4): 1.4083574
• Log P: 1.4083585
• Molar Refractivity: 71.8848 cm^3
• Polarizability: 22.809885 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.842

Product Information

• Purity: 95+%