3-[2-hydroxy-2-(2H3)methyl(3,3,3-2H3)propyl] 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 171097
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: C1(=C(NC(=C(C1c1c(cccc1)[N+](=O)[O-])C(=O)OCC(O)(C)C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(O)(C)C)C
• InChI: InChI=1S/C20H24N2O7/c1-11-15(18(23)28-5)17(13-8-6-7-9-14(13)22(26)27)16(12(2)21-11)19(24)29-10-20(3,4)25/h6-9,17,21,25H,10H2,1-5H3
• InChIKey: MOZPKZYMNVFLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-hydroxy-2-(^2H₃)methyl(3,3,3-^2H₃)propyl] 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-[2-hydroxy-2-(^2H₃)methyl(3,3,3-^2H₃)propyl] 5-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic Acid 3-(2-Hydroxy-2-methylpropyl) Ester 5-Methyl Ester-d6; 4-Hydroxy Nisoldipine-d6

Database IDs

• PubChem SID: 164227007
• PubChem CID: 57370078

CALCULATED PROPERTIES

• Acid pKa: 14.5870075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6051257
• LogD (pH = 7.4): 1.8190047
• Log P: 1.822544
• Molar Refractivity: 107.514 cm^3
• Polarizability: 40.1344 Å^3
• Polar Surface Area: 130.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid
• Melting Point: 50-52°C

DETAILS

Toronto Research Chemicals - H950802

A labelled metabolite of Nisoldipine.