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

• ChemBase ID: 56053
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1c(c(no1)c1cccnc1)N
• Canonical SMILES: Nc1nonc1c1cccnc1
• InChI: InChI=1S/C7H6N4O/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
• InChIKey: PPUBDHWJUIFECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131988-01-7
• MDL Number: MFCD00106416
• PubChem SID: 162060816
• PubChem CID: 1415523

CALCULATED PROPERTIES

• Acid pKa: 13.925131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13343503
• LogD (pH = 7.4): 0.14290343
• Log P: 0.14302593
• Molar Refractivity: 44.0498 cm^3
• Polarizability: 16.640465 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false