5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117832
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(c2oc(nn2)N)c(oc(c1)C)C
• Canonical SMILES: Nc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C8H9N3O2/c1-4-3-6(5(2)12-4)7-10-11-8(9)13-7/h3H,1-2H3,(H2,9,11)
• InChIKey: YAKHQTKBLTVDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 926218-66-8
• MDL Number: MFCD09041623
• PubChem SID: 162089641
• PubChem CID: 16768120

CALCULATED PROPERTIES

• Acid pKa: 12.635581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3741479
• LogD (pH = 7.4): 0.37414563
• Log P: 0.374148
• Molar Refractivity: 59.0717 cm^3
• Polarizability: 17.313133 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.361
• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%; 95+%