pyridin-4-yl nitrite

• ChemBase ID: 810590
• Molecular Formular: C5H5N2O2
• Molecular Mass: 125.1054
• Monoisotopic Mass: 125.03510241
• SMILES: [NH+](Oc1ccncc1)[O-]
• Canonical SMILES: [O-][NH+]Oc1ccncc1
• InChI: InChI=1S/C5H6N2O2/c8-7-9-5-1-3-6-4-2-5/h1-4H,7H2
• InChIKey: DVEKDNFWKNUVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-4-yl nitrite
• IUPAC Traditional name: pyridin-4-yl nitrite
• Synonyms: O-PYRIDIN-4-YL-HYDROXYLAMINE N-OXIDE

CALCULATED PROPERTIES

• Acid pKa: 14.587313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15124424
• LogD (pH = 7.4): 0.17138848
• Log P: 0.17165269
• Molar Refractivity: 40.8254 cm^3
• Polarizability: 12.276616 Å^3
• Polar Surface Area: 61.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%