6-nitropyridine-2-carboxylic acid

• ChemBase ID: 68135
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1(cccc(n1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-6(10)4-2-1-3-5(7-4)8(11)12/h1-3H,(H,9,10)
• InChIKey: MIHFOFLNJIPDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-nitropyridine-2-carboxylic acid
• Synonyms: 6-Nitropyridine-2-carboxylic acid; 6-Nitropicolinic acid; 2-Carboxy-6-nitropyridine; 6-Nitropyridine-2-carboxylic acid 97%; 6-Nitropyridine-2-carboxylic acid

Database IDs

• CAS Number: 26893-68-5
• MDL Number: MFCD04114205
• PubChem SID: 162033867
• PubChem CID: 578841

CALCULATED PROPERTIES

• Acid pKa: 3.514936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6438625
• LogD (pH = 7.4): -2.0374227
• Log P: 1.3334483
• Molar Refractivity: 38.4235 cm^3
• Polarizability: 13.868647 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%