ethyl 2-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 54645
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: [N+](=O)(c1cc(c(nc1)O)C(=O)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(nc1)O
• InChI: InChI=1S/C8H8N2O5/c1-2-15-8(12)6-3-5(10(13)14)4-9-7(6)11/h3-4H,2H2,1H3,(H,9,11)
• InChIKey: FRPVIVOIVRFMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 2-hydroxy-5-nitropyridine-3-carboxylate; Ethyl 2-hydroxy-5-nitropyridine-3-carboxylate; 3-(Ethoxycarbonyl)-2-hydroxy-5-nitropyridine; Ethyl 1,2-dihydro-5-nitro-2-oxopyridine-3-carboxylate; Ethyl 2-hydroxy-5-nitronicotinate 95+%

Database IDs

• CAS Number: 156896-54-7
• MDL Number: MFCD10699720
• PubChem SID: 162059408
• PubChem CID: 14964923

CALCULATED PROPERTIES

• Acid pKa: 9.317575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9966698
• LogD (pH = 7.4): 1.9916117
• Log P: 1.9967347
• Molar Refractivity: 50.2941 cm^3
• Polarizability: 18.39027 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%