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

• ChemBase ID: 115786
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: o1c(nnc1N)c1ccc(OC2CC2)cc1
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)OC1CC1
• InChI: InChI=1S/C11H11N3O2/c12-11-14-13-10(16-11)7-1-3-8(4-2-7)15-9-5-6-9/h1-4,9H,5-6H2,(H2,12,14)
• InChIKey: DOECNUXHGPJYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652948
• PubChem SID: 162101475
• PubChem CID: 49657831

CALCULATED PROPERTIES

• Acid pKa: 12.98521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1426729
• LogD (pH = 7.4): 1.1426721
• Log P: 1.1426731
• Molar Refractivity: 69.9333 cm^3
• Polarizability: 22.332918 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.833

Product Information

• Purity: 95+%