ethyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 45056
• Molecular Formular: C8H8N2O6
• Molecular Mass: 228.15892
• Monoisotopic Mass: 228.03823599
• SMILES: c1(c(ncc(c1O)C(=O)OCC)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)c(cnc1O)C(=O)OCC
• InChI: InChI=1S/C8H8N2O6/c1-2-16-8(13)4-3-9-7(12)5(6(4)11)10(14)15/h3H,2H2,1H3,(H2,9,11,12)
• InChIKey: JBTWWCUXSHUDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dihydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dihydroxy-5-nitronicotinate; Ethyl 4,6-dihydroxy-5-nitronicotinate; 4,6-Dihydroxy-5-nitronicotinic acid ethyl ester

Database IDs

• CAS Number: 6317-97-1
• MDL Number: MFCD01765414
• PubChem SID: 162049819
• PubChem CID: 54694073

CALCULATED PROPERTIES

• Acid pKa: 7.3968577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6878554
• LogD (pH = 7.4): 1.3885423
• Log P: 1.6931694
• Molar Refractivity: 52.275 cm^3
• Polarizability: 19.092375 Å^3
• Polar Surface Area: 125.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 246 °C; 243-246°C; 243-246°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%