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

• ChemBase ID: 179856
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: C1(=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
• InChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3
• InChIKey: MCTRZKAKODSRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: M-Nifedipine

Database IDs

• CAS Number: 21881-77-6
• PubChem SID: 164235766
• PubChem CID: 89082

CALCULATED PROPERTIES

• Molar Refractivity: 92.1647 cm^3
• Polarizability: 33.982174 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.545523
• LogD (pH = 7.4): 1.8108046
• Log P: 1.8154943

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Calcium antagonist

Product Information

• Application(s): Cardiant; Vasodilator