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

• ChemBase ID: 71694
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: o1c(nnc1c1ncccc1)N
• Canonical SMILES: Nc1nnc(o1)c1ccccn1
• InChI: InChI=1S/C7H6N4O/c8-7-11-10-6(12-7)5-3-1-2-4-9-5/h1-4H,(H2,8,11)
• InChIKey: HXXADNULCQWUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5711-72-8
• MDL Number: MFCD01710636
• PubChem SID: 162037136
• PubChem CID: 21939

CALCULATED PROPERTIES

• Acid pKa: 12.310438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.002957367
• LogD (pH = 7.4): 0.002952716
• Log P: 0.0029577394
• Molar Refractivity: 53.73 cm^3
• Polarizability: 15.989859 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.953

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%