Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate

Synonyms: Dehydronifedipine, "Dehydro Nifedipine", "Oxidized Nifedipine", "nifedipine nitrophenylpyridine", "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate", "Nifedipine M (dehydro)", "Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate", "4-(2-Nitrophenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid dimethyl ester", "DDNPC", "1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid, 3,5-dimethyl ester"

Source: dehydronifedipine is a metabolite of nifedipine.

Identifiers:

IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
CAS Number: 67035-22-7
PubChem ID: 128753
InChiKey: UMQHJQGNGLQJPF-UHFFFAOYSA-N
Canonical SMILES: CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC

Structural Properties:

Molecular Formula: C₁₇H₁₆N₂O₆
Molecular Weight: 344,320

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 7
Number of atoms different from hydrogen: 25

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Evidence Supporting This Chemical as an Emerging Contaminant

Estrada-Arriaga, E. B., Cort?s-Mu?oz, J. E., Gonz?lez-Herrera, A., Calder?n-M?lgora, C. G., de Lourdes Rivera-Huerta, M., Ram?rez-Camperos, E., ... & Mart?n-Dom?nguez, A. (2016). Assessment of full-scale biological nutrient removal systems upgraded with physico-chemical processes for the removal of emerging pollutants present in wastewaters from Mexico. Science of the Total Environment, 571, 1172-1182.

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