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

• ChemBase ID: 53236
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1ncc(cc1)c1nc(no1)N
• Canonical SMILES: Nc1noc(n1)c1cccnc1
• InChI: InChI=1S/C7H6N4O/c8-7-10-6(12-11-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
• InChIKey: PSHIFWPSAXYXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73631-18-2
• MDL Number: MFCD09864898
• PubChem SID: 162057999
• PubChem CID: 12667606

CALCULATED PROPERTIES

• Acid pKa: 13.347629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30395782
• LogD (pH = 7.4): 0.3081749
• Log P: 0.30822948
• Molar Refractivity: 54.2652 cm^3
• Polarizability: 15.981488 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%