5-ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine

• ChemBase ID: 168700
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(ncc(cc1)CC)CCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H16N2O3/c1-2-12-3-4-13(16-11-12)9-10-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,2,9-10H2,1H3
• InChIKey: KGCCHRPMSPXKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine
• IUPAC Traditional name: 5-ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine
• Synonyms: 4-[2-(5-Ethyl-2-pyridinyl)ethoxy]nitrobenzene; 5-Ethyl-2-[2-(4-nitrophenoxy)ethyl]pyridine; 5-Ethyl-2-(2-(4-nitrophenoxy)ethyl)pyridine; 4-(2-(5-Ethyl-2-pyridyl)ethoxy)nitrobenzene

Database IDs

• CAS Number: 85583-54-6
• PubChem SID: 162262832
• PubChem CID: 13314806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.181785
• LogD (pH = 7.4): 3.5315843
• Log P: 3.538834
• Molar Refractivity: 75.1168 cm^3
• Polarizability: 28.77208 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - E925225

Pioglitazone (P471000) impurity.

REFERENCES

• Prous, J., et al.: Drugs Fut., 15, 11(1990)
• Radha, K., et al.: J. Pharm. Biomed. Anal., 29, 593 (1990)