ethyl 6-amino-5-nitropyridine-2-carboxylate

• ChemBase ID: 801863
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: n1c(ccc(c1N)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)C(=O)OCC
• InChI: InChI=1S/C8H9N3O4/c1-2-15-8(12)5-3-4-6(11(13)14)7(9)10-5/h3-4H,2H2,1H3,(H2,9,10)
• InChIKey: KDCYGDSAUFBDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-nitropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-nitropyridine-2-carboxylate
• Synonyms: ETHYL 6-AMINO-5-NITROPYRIDINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 15.332119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.657224
• LogD (pH = 7.4): 1.6572244
• Log P: 1.6572244
• Molar Refractivity: 51.6374 cm^3
• Polarizability: 18.87788 Å^3
• Polar Surface Area: 108.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%