3-nitropyridine-4-carboxylic acid

• ChemBase ID: 67706
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: C(=O)(c1ccncc1[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cnccc1C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-3-5(4)8(11)12/h1-3H,(H,9,10)
• InChIKey: YKPIUHZVTZWEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-4-carboxylic acid
• IUPAC Traditional name: 3-nitropyridine-4-carboxylic acid
• Synonyms: 3-Nitroisonicotinic acid; 3-Nitroisonicotinic acid; 3-Nitropyridine-4-carboxylic acid; 3-Nitropyridine-4-carboxylic acid; 3-硝基吡啶-4-羧酸

Database IDs

• CAS Number: 59290-82-3
• MDL Number: MFCD04114244
• PubChem SID: 162033441
• PubChem CID: 2762924

CALCULATED PROPERTIES

• Acid pKa: 3.754884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3926427
• LogD (pH = 7.4): -2.9293833
• Log P: 0.35314047
• Molar Refractivity: 37.4778 cm^3
• Polarizability: 13.858799 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%