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

• ChemBase ID: 268020
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1c(noc1N)c1cnccc1
• Canonical SMILES: Nc1onc(n1)c1cccnc1
• InChI: InChI=1S/C7H6N4O/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,10,11)
• InChIKey: NMRWJJLIICHVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16301075
• PubChem SID: 164323930
• PubChem CID: 22353988

CALCULATED PROPERTIES

• Acid pKa: 11.619013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8166233
• LogD (pH = 7.4): 0.82221687
• Log P: 0.82231414
• Molar Refractivity: 54.102 cm^3
• Polarizability: 15.980366 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.176

Product Information

• Purity: 95%