ethyl 4-amino-5-nitropyridine-2-carboxylate

• ChemBase ID: 291782
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: O=C(OCC)c1ncc([N+](=O)[O-])c(N)c1
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1N)C(=O)OCC
• InChI: InChI=1S/C8H9N3O4/c1-2-15-8(12)6-3-5(9)7(4-10-6)11(13)14/h3-4H,2H2,1H3,(H2,9,10)
• InChIKey: PGSAVGAWCWMKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000783-10-7
• MDL Number: MFCD13186745
• PubChem SID: 180677313
• PubChem CID: 23729885

CALCULATED PROPERTIES

• Acid pKa: 19.043207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0627273
• LogD (pH = 7.4): 1.0627663
• Log P: 1.0627669
• Molar Refractivity: 51.3239 cm^3
• Polarizability: 18.874134 Å^3
• Polar Surface Area: 108.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%