ethyl 2-amino-5-nitropyridine-3-carboxylate

• ChemBase ID: 812449
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: O(C(=O)c1cc(cnc1N)[N+](=O)[O-])CC
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(nc1)N
• InChI: InChI=1S/C8H9N3O4/c1-2-15-8(12)6-3-5(11(13)14)4-10-7(6)9/h3-4H,2H2,1H3,(H2,9,10)
• InChIKey: IXVHWCFQORHXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-nitropyridine-3-carboxylate
• Synonyms: 2-AMINO-5-NITRONICOTINIC ACID ETHYL ESTER

Database IDs

• CAS Number: 88312-65-6

CALCULATED PROPERTIES

• Acid pKa: 16.485914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4713727
• LogD (pH = 7.4): 1.471374
• Log P: 1.471374
• Molar Refractivity: 52.0094 cm^3
• Polarizability: 18.870903 Å^3
• Polar Surface Area: 108.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%