4-hydroxy-3-nitropyridin-1-ium-1-olate

• ChemBase ID: 78557
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: [n+]1(cc(c(cc1)O)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H4N2O4/c8-5-1-2-6(9)3-4(5)7(10)11/h1-3,8H
• InChIKey: GFWANJBZRUUAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 4-hydroxy-3-nitropyridin-1-ium-1-olate
• Synonyms: 3-Nitro-4-pyridinol N-oxide; 4-Hydroxy-3-nitropyridine N-oxide; 4-Hydroxy-3-nitropyridine N-oxide 97+%; 4-羟基-3-硝基吡啶-N-氧化物

Database IDs

• CAS Number: 31872-57-8
• EC Number: 000-000-0
• MDL Number: MFCD00234062
• Beilstein Number: 1370608
• PubChem SID: 162043320
• PubChem CID: 237782

CALCULATED PROPERTIES

• Acid pKa: 7.0799036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87919354
• LogD (pH = 7.4): -1.3387163
• Log P: -0.86816466
• Molar Refractivity: 35.5148 cm^3
• Polarizability: 12.615135 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C; ca 225°C dec.

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%