4-carboxy-3-nitropyridin-1-ium-1-olate

• ChemBase ID: 302637
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1c[n+](cc(c1C(=O)O)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C6H4N2O5/c9-6(10)4-1-2-7(11)3-5(4)8(12)13/h1-3H,(H,9,10)
• InChIKey: FEOVCLUGTJNLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carboxy-3-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 4-carboxy-3-nitropyridin-1-ium-1-olate
• Synonyms: 4-Nitropyridine-3-carboxylic acid N-oxide; 4-Nitronicotinic acid N-oxide; 4-硝基烟碱酸N-氧化物

Database IDs

• CAS Number: 1078-05-3
• EC Number: 000-000-0
• MDL Number: MFCD03426925
• Beilstein Number: 176825

CALCULATED PROPERTIES

• Acid pKa: 3.260783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1270285
• LogD (pH = 7.4): -4.341134
• Log P: -0.90701646
• Molar Refractivity: 40.7901 cm^3
• Polarizability: 14.444826 Å^3
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 170°C dec.

Safety Information

• 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%