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

• ChemBase ID: 175064
• Molecular Formular: C19H21Cl2NO4
• Molecular Mass: 398.28034
• Monoisotopic Mass: 397.08476352
• SMILES: c1cc(c(c(c1)Cl)Cl)C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OCC)C
• InChI: InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13(20)17(12)21/h7-9,16,22H,5-6H2,1-4H3
• InChIKey: BLLWOXSSRQPDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(^2H₅)ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-bis(^2H₅)ethyl 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 3,5-Diethyl Ester-d10; Nemadipine B-d10

Database IDs

• PubChem SID: 164230974
• PubChem CID: 71750983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5521977
• LogD (pH = 7.4): 3.793089
• Log P: 3.7972155
• Molar Refractivity: 103.9468 cm^3
• Polarizability: 39.550716 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N389802

Labelled Nemdipine B; an analogue of the calcium channel blocker Felodipine (F232375) with antihypertensive activity.

REFERENCES

• Berntsson, P. et al.: J. Cardio. Pharmacol., 10, S60 (1987)
• Kwok, T.C. et al.: Nature, 441, 91 (1987)