3-(2H5)ethyl 5-(2H3)methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 168880
• Molecular Formular: C18H19Cl2NO4
• Molecular Mass: 384.25376
• Monoisotopic Mass: 383.06911345
• SMILES: N1C(=C(C(C(=C1C)C(=O)OCC)c1cccc(c1Cl)Cl)C(=O)OC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C
• InChI: InChI=1S/C18H19Cl2NO4/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/h6-8,15,21H,5H2,1-4H3
• InChIKey: RZTAMFZIAATZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₅)ethyl 5-(^2H₃)methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-(^2H₅)ethyl 5-(^2H₃)methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 4-(2,3-Dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 3-Ethyl-d5 5-Methyl-d3 Ester; rac Felodipine-d8

Database IDs

• PubChem SID: 162263012
• PubChem CID: 71316714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1918502
• LogD (pH = 7.4): 3.436203
• Log P: 3.4404075
• Molar Refractivity: 99.1982 cm^3
• Polarizability: 37.720104 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F232378

A labelled dihydropyridine calcium channel blocker.

REFERENCES

• Berntsson, P.B., et al.: Acta Pharm. Suec., 18, 221 (1981)
• Kratochwil, N., et al.: Biochem. Pharmacol., 64, 1355 (1981)
• O'Brien, S., et al.: J. Med. Chem., 48, 1287 (1981)
• Castilho, M., et al.: Bioorg. Med. Chem., 14, 516 (1981)