2-hydroxy-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 51475
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: [N+](=O)(c1cc(c(nc1)O)C(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4N2O5/c9-5-4(6(10)11)1-3(2-7-5)8(12)13/h1-2H,(H,7,9)(H,10,11)
• InChIKey: JVLVOEQOJYFQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-5-nitropyridine-3-carboxylic acid, 98%; 2-Hydroxy-5-nitronicotinic acid; 2-Hydroxy-5-nitronicotinic acid; 2-Hydroxy-5-nitropyridine-3-carboxylic acid; 2-Hydroxy-5-nitronicotinic acid 98%; 2-羟基-5-硝基烟酸

Database IDs

• CAS Number: 6854/7/5; 6854-07-5
• MDL Number: MFCD05669267
• PubChem SID: 162056238
• PubChem CID: 5122079

CALCULATED PROPERTIES

• Acid pKa: 3.3829062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8099897
• LogD (pH = 7.4): -2.12191
• Log P: 1.2940327
• Molar Refractivity: 39.7722 cm^3
• Polarizability: 14.571106 Å^3
• Polar Surface Area: 113.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-240°C; 242 - 244°C; 244-248°C; 245 - 247 °C; 245-247°C
• Hydrophobicity(logP): 1.675

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: P280G-P305+P351+P338

Product Information

• Purity: >97%; 95%; 97+%; 98%