ethyl 4-hydroxy-5-nitropyridine-2-carboxylate

• ChemBase ID: 814130
• Molecular Formular: C8H8N2O5
• Molecular Mass: 212.15952
• Monoisotopic Mass: 212.04332137
• SMILES: O(C(=O)c1cc(c(cn1)[N+](=O)[O-])O)CC
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1O)C(=O)OCC
• InChI: InChI=1S/C8H8N2O5/c1-2-15-8(12)5-3-7(11)6(4-9-5)10(13)14/h3-4H,2H2,1H3,(H,9,11)
• InChIKey: IJTSHWRWUFYLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-5-nitropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-5-nitropyridine-2-carboxylate
• Synonyms: ethyl 4-hydroxy-5-nitropicolinate

Database IDs

• CAS Number: 1196157-33-1

CALCULATED PROPERTIES

• Acid pKa: 6.960859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9238068
• LogD (pH = 7.4): 0.39889908
• Log P: 0.9381275
• Molar Refractivity: 48.6044 cm^3
• Polarizability: 18.391539 Å^3
• Polar Surface Area: 102.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%