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

• ChemBase ID: 55178
• Molecular Formular: C7H7BrN4O
• Molecular Mass: 243.06068
• Monoisotopic Mass: 241.98032286
• SMILES: n1nc(oc1c1ccncc1)N.Br
• Canonical SMILES: Nc1nnc(o1)c1ccncc1.Br
• InChI: InChI=1S/C7H6N4O.BrH/c8-7-11-10-6(12-7)5-1-3-9-4-2-5;/h1-4H,(H2,8,11);1H
• InChIKey: IZENIRDSPSBYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857425
• PubChem SID: 162059941
• PubChem CID: 71299307

CALCULATED PROPERTIES

• Acid pKa: 12.852617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3835813
• LogD (pH = 7.4): -0.3829027
• Log P: -0.38289258
• Molar Refractivity: 54.102 cm^3
• Polarizability: 15.9810915 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false