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

• ChemBase ID: 56052
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1c(c(no1)c1ccccn1)N
• Canonical SMILES: Nc1nonc1c1ccccn1
• InChI: InChI=1S/C7H6N4O/c8-7-6(10-12-11-7)5-3-1-2-4-9-5/h1-4H,(H2,8,11)
• InChIKey: YCTYDPWVVZBIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08273505
• PubChem SID: 162060815
• PubChem CID: 8027241

CALCULATED PROPERTIES

• Acid pKa: 13.716581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5288756
• LogD (pH = 7.4): 0.52887607
• Log P: 0.52887625
• Molar Refractivity: 43.6778 cm^3
• Polarizability: 16.647745 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.016

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%