4-[(E)-N'-hydroxycarbamimidoyl]pyridin-1-ium-1-olate

• ChemBase ID: 298036
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1c[n+](ccc1/C(=N\O)/N)[O-]
• Canonical SMILES: O/N=C(\c1cc[n+](cc1)[O-])/N
• InChI: InChI=1S/C6H7N3O2/c7-6(8-10)5-1-3-9(11)4-2-5/h1-4,10H,(H2,7,8)
• InChIKey: MBWVMSCELRFKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-N'-hydroxycarbamimidoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[(E)-N'-hydroxycarbamimidoyl]pyridin-1-ium-1-olate
• Synonyms: 4-Amidoximopyridine N-oxide; Picolinamidoxime N-oxide; Pyridine-4-carboxamidoxime N-oxide; 吡啶-4-酰胺肟 N-氧化物

Database IDs

• CAS Number: 66168-50-1
• MDL Number: MFCD00206512
• PubChem SID: 180683567
• PubChem CID: 44613007

CALCULATED PROPERTIES

• Acid pKa: 11.705425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7090087
• LogD (pH = 7.4): -1.5890888
• Log P: -1.5872968
• Molar Refractivity: 40.2356 cm^3
• Polarizability: 14.345788 Å^3
• Polar Surface Area: 85.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TJ4315000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%