4-[2-(5-ethylpyridin-2-yl)(2H4)ethoxy]benzaldehyde

• ChemBase ID: 168738
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1c(ccc(c1)OCCc1ncc(cc1)CC)C=O
• Canonical SMILES: CCc1ccc(nc1)CCOc1ccc(cc1)C=O
• InChI: InChI=1S/C16H17NO2/c1-2-13-3-6-15(17-11-13)9-10-19-16-7-4-14(12-18)5-8-16/h3-8,11-12H,2,9-10H2,1H3
• InChIKey: NTSWGSRJHHXHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-ethylpyridin-2-yl)(^2H₄)ethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(5-ethylpyridin-2-yl)(^2H₄)ethoxy]benzaldehyde
• Synonyms: 4-[2-(5-Ethyl-3-pyridyl)ethoxy-d4]benzaldehyde; 4-[2-(5-Ethyl-2-pyridinyl)-d4-ethoxy]benzaldehyde

Database IDs

• CAS Number: 1189479-80-8
• PubChem SID: 162262870
• PubChem CID: 45039220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9543033
• LogD (pH = 7.4): 3.3041024
• Log P: 3.3113523
• Molar Refractivity: 75.3803 cm^3
• Polarizability: 28.886208 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - E925582

A labelled intermediate of Pioglitazone (P471000).

REFERENCES

• Amir, M., et al.: Eur. J. Med. Chem., 39, 535 (2004)
• Zarghi, A., et al.: Bioorg. Med. Chem. Lett., 15, 1863 (2004)