4-aminopyridin-1-ium-1-olate

• ChemBase ID: 160471
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1c[n+](ccc1N)[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)N
• InChI: InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2
• InChIKey: NDMWRWICFFKKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridin-1-ium-1-olate
• IUPAC Traditional name: pyridin-4-amine 1-oxide
• Synonyms: 4-Pyridinamine 1-Oxide; 4-Aminopyridine 1-Oxide; NSC 351983; Phillips 1863; 4-Aminopyridine N-Oxide

Database IDs

• CAS Number: 3535-75-9
• PubChem SID: 162254606
• PubChem CID: 19055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.333803
• LogD (pH = 7.4): -1.3335131
• Log P: -1.3335094
• Molar Refractivity: 32.291 cm^3
• Polarizability: 11.040452 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 151-155°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere