3-nitropyridine-2,4-diol

• ChemBase ID: 65711
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: c1(c(c(ccn1)O)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(O)ccnc1O
• InChI: InChI=1S/C5H4N2O4/c8-3-1-2-6-5(9)4(3)7(10)11/h1-2H,(H2,6,8,9)
• InChIKey: BKYGVGWYPFVKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2,4-diol
• IUPAC Traditional name: 3-nitropyridine-2,4-diol
• Synonyms: 2,4-Dihydroxy-3-nitropyridine; 4-Hydroxy-3-nitro-2-pyridone; 2,4-Dihydroxy-3-nitropyridine; 2,4-Dihydroxy-3-nitropyridine; 3-Nitropyridine-2,4-diol; 2,4-二羟基-3-硝基吡啶

Database IDs

• CAS Number: 89282-12-2
• EC Number: 000-000-0
• MDL Number: MFCD01075671
• Beilstein Number: 149558
• PubChem SID: 162031450
• PubChem CID: 54676840

CALCULATED PROPERTIES

• Log P: 0.68288445
• Molar Refractivity: 34.4969 cm^3
• Polarizability: 12.748022 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.3959184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6775481
• LogD (pH = 7.4): 0.3895249

PROPERTIES

Physical Property

• Melting Point: 265°C; 265(dec)°C; ca 265°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%; 99%