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

• ChemBase ID: 115834
• Molecular Formular: C6H4BrN3OS
• Molecular Mass: 246.08446
• Monoisotopic Mass: 244.92584476
• SMILES: c1(oc(nn1)N)c1sc(cc1)Br
• Canonical SMILES: Nc1nnc(o1)c1ccc(s1)Br
• InChI: InChI=1S/C6H4BrN3OS/c7-4-2-1-3(12-4)5-9-10-6(8)11-5/h1-2H,(H2,8,10)
• InChIKey: BZJZZNUHCSAJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016734-35-2
• MDL Number: MFCD09805950
• PubChem SID: 162100734
• PubChem CID: 18071285

CALCULATED PROPERTIES

• Acid pKa: 12.384471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5466764
• LogD (pH = 7.4): 1.5466722
• Log P: 1.5466765
• Molar Refractivity: 59.9315 cm^3
• Polarizability: 18.64866 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.9

Product Information

• Purity: 95+%