4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]aniline

• ChemBase ID: 311390
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1(oc(nn1)c1ccc(N)cc1)c1occc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C12H9N3O2/c13-9-5-3-8(4-6-9)11-14-15-12(17-11)10-2-1-7-16-10/h1-7H,13H2
• InChIKey: GFVJJNIIMSPNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]aniline
• IUPAC Traditional name: 4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]aniline
• Synonyms: 4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]aniline

Database IDs

• CAS Number: 337502-10-0
• MDL Number: MFCD01599163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2351929
• LogD (pH = 7.4): 1.2355423
• Log P: 1.2355467
• Molar Refractivity: 84.2781 cm^3
• Polarizability: 24.012388 Å^3
• Polar Surface Area: 78.08 Å^2