ethyl 4-chloro-5-nitropyridine-2-carboxylate

• ChemBase ID: 814133
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: O(C(=O)c1cc(c(cn1)[N+](=O)[O-])Cl)CC
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1Cl)C(=O)OCC
• InChI: InChI=1S/C8H7ClN2O4/c1-2-15-8(12)6-3-5(9)7(4-10-6)11(13)14/h3-4H,2H2,1H3
• InChIKey: JGXIYZGUFNXWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-94-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8457375
• LogD (pH = 7.4): 1.8457375
• Log P: 1.8457375
• Molar Refractivity: 51.4283 cm^3
• Polarizability: 19.711018 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%