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

• ChemBase ID: 116382
• Molecular Formular: C6H4BrN3O2
• Molecular Mass: 230.01886
• Monoisotopic Mass: 228.94868838
• SMILES: c1(oc(nn1)N)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1nnc(o1)N
• InChI: InChI=1S/C6H4BrN3O2/c7-4-2-1-3(11-4)5-9-10-6(8)12-5/h1-2H,(H2,8,10)
• InChIKey: RJGODGJKZREBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016711-67-3
• MDL Number: MFCD09816167
• PubChem SID: 162101547
• PubChem CID: 20117467

CALCULATED PROPERTIES

• Acid pKa: 12.035907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36413446
• LogD (pH = 7.4): 0.36412516
• Log P: 0.3641346
• Molar Refractivity: 56.0546 cm^3
• Polarizability: 16.935198 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.085

Product Information

• Purity: 95+%