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

• ChemBase ID: 118247
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: o1c(nnc1N)c1ccncc1
• Canonical SMILES: Nc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C7H6N4O/c8-7-11-10-6(12-7)5-1-3-9-4-2-5/h1-4H,(H2,8,11)
• InChIKey: JQGJTYPZTLAQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 704-56-3
• MDL Number: MFCD01249681
• PubChem SID: 162089520
• PubChem CID: 12804

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

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: 0.992
• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%; 95+%