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

• ChemBase ID: 117853
• Molecular Formular: C7H5BrN4O
• Molecular Mass: 241.0448
• Monoisotopic Mass: 239.9646728
• SMILES: c1(oc(nn1)N)c1cc(Br)cnc1
• Canonical SMILES: Brc1cncc(c1)c1nnc(o1)N
• InChI: InChI=1S/C7H5BrN4O/c8-5-1-4(2-10-3-5)6-11-12-7(9)13-6/h1-3H,(H2,9,12)
• InChIKey: UKRACWMTBFARPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1039851-68-7
• MDL Number: MFCD11194661
• PubChem SID: 162089866
• PubChem CID: 28979368

CALCULATED PROPERTIES

• Acid pKa: 12.676508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3857479
• LogD (pH = 7.4): 0.38585648
• Log P: 0.38586003
• Molar Refractivity: 61.7248 cm^3
• Polarizability: 18.948257 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.825

Product Information

• Purity: 95+%