methyl 2-hydroxy-5-nitropyridine-3-carboxylate

• ChemBase ID: 51479
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: [N+](=O)(c1cc(c(nc1)O)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(cnc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c1-14-7(11)5-2-4(9(12)13)3-8-6(5)10/h2-3H,1H3,(H,8,10)
• InChIKey: DLMMETCUQGSGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 2-hydroxy-5-nitronicotinate; Methyl 1,2-dihydro-5-nitro-2-oxopyridine-3-carboxylate; 3-(Methoxycarbonyl)-5-nitropyridin-2(1H)-one; Methyl 2-hydroxy-5-nitronicotinate 98%

Database IDs

• CAS Number: 89910-50-9; 856579-28-7
• MDL Number: MFCD07783889
• PubChem SID: 162056242
• PubChem CID: 7204882

CALCULATED PROPERTIES

• Acid pKa: 9.32046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6398623
• LogD (pH = 7.4): 1.6348375
• Log P: 1.6399268
• Molar Refractivity: 45.5455 cm^3
• Polarizability: 16.58751 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 164 °C; 161-164°C; 250-254°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%