5-nitropyridine-2-carboxylic acid

• ChemBase ID: 66771
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: c1(ccc(cn1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-6(10)5-2-1-4(3-7-5)8(11)12/h1-3H,(H,9,10)
• InChIKey: QKYRCTVBMNXTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-nitropyridine-2-carboxylic acid
• Synonyms: 5-Nitro-2-pyridinecarboxylic Acid; 5-Nitro-2-picolinic Acid; 5-Nitro-2-pyridinecarboxylic acid; 2-Carboxy-5-nitropyridine; 5-Nitropicolinic acid; 5-Nitropyridine-2-carboxylic acid

Database IDs

• CAS Number: 30651-24-2
• MDL Number: MFCD04114182
• PubChem SID: 162032507
• PubChem CID: 520488

CALCULATED PROPERTIES

• Acid pKa: 3.2260253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5144362
• LogD (pH = 7.4): -2.7018802
• Log P: 0.7389908
• Molar Refractivity: 37.1058 cm^3
• Polarizability: 13.861224 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Yellow Solid
• Melting Point: 208-212°C; 218-220°C
• Hydrophobicity(logP): 0.807

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - N518250

A useful synthetic intermediate.