3,5-dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 61148
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: C1(=C(NC(=C(C1c1ccc(cc1)C)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)C)C(=O)OC)C
• InChI: InChI=1S/C18H21NO4/c1-10-6-8-13(9-7-10)16-14(17(20)22-4)11(2)19-12(3)15(16)18(21)23-5/h6-9,16,19H,1-5H3
• InChIKey: KUTGAPTWYPKOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: Dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Database IDs

• MDL Number: MFCD00610976
• PubChem SID: 162026889
• PubChem CID: 726130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.096535
• LogD (pH = 7.4): 2.383708
• Log P: 2.3889315
• Molar Refractivity: 89.8812 cm^3
• Polarizability: 33.80591 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false