3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethylpyridine-3,5-dicarboxylate

• ChemBase ID: 165646
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: n1c(c(c(c(c1C)C(=O)OCC)c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)nc(c(c1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C
• InChI: InChI=1S/C26H31NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15H,8-9H2,1-7H3/b15-14+
• InChIKey: GYEICLHNCXDXIW-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethylpyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethylpyridine-3,5-dicarboxylate
• Synonyms: (E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-prphenyl]-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Diethyl Ester; GR 510922qopenyl]; GR 51092X; Dehydro Lacidipine

Database IDs

• CAS Number: 130996-24-6
• PubChem SID: 162259779
• PubChem CID: 22898668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.952914
• LogD (pH = 7.4): 4.9817557
• Log P: 4.9821362
• Molar Refractivity: 127.3447 cm^3
• Polarizability: 49.928505 Å^3
• Polar Surface Area: 91.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 75-78°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229675

The main metabolite of Lacidipine.

REFERENCES

• Grossi, P., et al.: Xenobiotica, 22, 899 (1992)