3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 234116
• Molecular Formular: C22H26Cl2N2O6
• Molecular Mass: 485.35764
• Monoisotopic Mass: 484.11679192
• SMILES: C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OCC)COCCNC(=O)CCl)C)C(=O)OC
• Canonical SMILES: CCOC(=O)C1=C(COCCNC(=O)CCl)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C22H26Cl2N2O6/c1-4-32-22(29)20-16(12-31-10-9-25-17(27)11-23)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)24/h5-8,19,26H,4,9-12H2,1-3H3,(H,25,27)
• InChIKey: PJBMYJUECVMIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-ethyl 5-methyl 2-{[2-(2-chloroacetamido)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 2-[2-(2-Chloro-acetylamino)-ethoxymethyl]-4-(2-chloro-phenyl)-6-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester

Database IDs

• MDL Number: MFCD05263732
• PubChem SID: 164290026
• PubChem CID: 5019414

CALCULATED PROPERTIES

• Acid pKa: 12.578608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9725902
• LogD (pH = 7.4): 1.9915363
• Log P: 1.9917859
• Molar Refractivity: 122.8351 cm^3
• Polarizability: 46.98095 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.149

Product Information

• Purity: 95%