4-{2-[(2H3)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde

• ChemBase ID: 174231
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1cccnc1N(CCOc1ccc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCN(c1ccccn1)C
• InChI: InChI=1S/C15H16N2O2/c1-17(15-4-2-3-9-16-15)10-11-19-14-7-5-13(12-18)6-8-14/h2-9,12H,10-11H2,1H3
• InChIKey: FRMKJZNBTRONBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(^2H₃)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde
• IUPAC Traditional name: 4-{2-[(^2H₃)methyl(pyridin-2-yl)amino]ethoxy}benzaldehyde
• Synonyms: 4-[2-(N-(Methyl-d3)-N-(2-pyridyl)amino]ethoxy]benzaldehyde; 4-[2-((Methyl-d3)-2-pyridinylamino)ethoxy]benzaldehyde

Database IDs

• PubChem SID: 164230141
• PubChem CID: 46782305

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9220779
• LogD (pH = 7.4): 2.7690964
• Log P: 2.8146267
• Molar Refractivity: 75.7794 cm^3
• Polarizability: 28.256865 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M326027

An intermediate for the synthesis of labelled thiazolidinedione anti-diabetic drugs

REFERENCES

• Alvarez-Sanchez, R., et al.: Chem. Res. Toxicol., 19, 1106 (2006)