3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

• ChemBase ID: 165639
• Molecular Formular: C18H17Cl2NO4
• Molecular Mass: 382.23788
• Monoisotopic Mass: 381.05346339
• SMILES: n1c(c(c(c(c1C)C(=O)OCC)c1cccc(c1Cl)Cl)C(=O)OC)C
• Canonical SMILES: CCOC(=O)c1c(C)nc(c(c1c1cccc(c1Cl)Cl)C(=O)OC)C
• InChI: InChI=1S/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3
• InChIKey: REQRUBNOOIAHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
• Synonyms: 4-(2,3-Dichlorophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylic Acid Ethyl Methyl Ester; H 152/37; Dehydro Felodipine

Database IDs

• CAS Number: 96382-71-7
• PubChem SID: 162259772
• PubChem CID: 62970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2219286
• LogD (pH = 7.4): 4.237192
• Log P: 4.2373905
• Molar Refractivity: 96.6291 cm^3
• Polarizability: 38.409542 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform. Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 78-80°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229650

The primary metabolite of Felodipine.

REFERENCES

• Bailey, D.G., et al.: Clin. Pharmacol. Ther., 60, 25 (1996)
• Lundahl, J., et al.: Eur. J. Clin. Pharmacol., 52, 139 (1996)