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    CAS 74936-72-4

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    CAS 74936-72-4
    Also known as: 74936-72-4, 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-methyl ester, 5du0e310oi, Mfcd00475478, 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
    Molecular Formula
    C16H16N2O6
    Molecular Weight
    332.31  g/mol
    InChI Key
    JPXPPUOCSLMCHK-UHFFFAOYSA-N
    FDA UNII
    5DU0E310OI
    1 2D Structure

    CAS 74936-72-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
    2.1.3 InChI Key
    JPXPPUOCSLMCHK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    5DU0E310OI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,4-dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic Acid-5-carboxylic Methyl Ester

    2. Carboxy-nifedipine

    2.3.2 Depositor-Supplied Synonyms

    1. 74936-72-4

    2. 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

    3. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-methyl Ester

    4. 5du0e310oi

    5. Mfcd00475478

    6. 1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

    7. C16h16n2o6

    8. 2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

    9. Carboxy-nifedipine

    10. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic Acid Methyl Ester

    11. 5-methoxycarbonyl-2,6-dimethyl-4(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

    12. 5-methoxycarbonyl-2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3-carboxylic Acid

    13. Methyl Hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

    14. Unii-5du0e310oi

    15. Einecs 278-034-2

    16. Ec 278-034-2

    17. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester

    18. Oprea1_121164

    19. Oprea1_604243

    20. Schembl336400

    21. Dtxsid10996440

    22. Act03361

    23. Amy19235

    24. Bcp22781

    25. Bcp33859

    26. Bcp33874

    27. Stk386437

    28. Akos000652903

    29. Akos016302807

    30. Ac-1399

    31. Cs-w011947

    32. Dl-0029

    33. Sb21126

    34. 5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylicacid

    35. 1,4-dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic Acid-5-carboxylic Methyl Ester

    36. Sy106039

    37. Eu-0035138

    38. Ft-0657419

    39. Ft-0666971

    40. Ft-0666972

    41. M2493

    42. D71220

    43. A838273

    44. W-104403

    45. Q27261893

    46. Nifedipine Impurity 2 (nicardipine Carboxylic Acid Derivative )

    47. (+)-2,6-dimethyl-3-methoxycarbonyl-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

    48. (-)-2,6-dimethyl-3-carbomethoxy-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

    49. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-5-methoxycarbonyl-pyridine-3-carboxylic Acid

    50. 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridine-dicarboxylic Acid Monomethyl Ester

    51. 1,4-dihydro-2,6-dimethyl-5-methoxycabonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

    52. 1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl) Pyridine-3-carboxylic Acid

    53. 1,4-dihydro-2,6-dimethyl-5-methoxycarbonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

    54. 1,4-dihydro-2,6-dimethyl-5-methyoxycarbonyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid

    55. 1,4-dihydro-2.6-dimethyl-4-(m-nitrophenyl)-pyridine-3,5-dicarboxylic Acid 3-methyl Ester

    56. 2,6-dimethyl-3-carbomethoxy-4-(3-nitrophenyl)-5-carboxy-1,4-dihydropyridine

    57. 2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydro Pyridine-3,5-dicarboxylic Acid 5-methyl Ester

    58. 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic Acid Monomethyl Ester

    59. 3-methoxycarbonyl-2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-5-carboxylic Acid

    60. 4-(3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5dicarboxylic Acid 3-methyl Ester

    61. 4-(3-nitrophenyl)-2,6-dimethyl-3-methoxycarbonyl-1,4-dihydropyridine-5-carboxylic Acid

    62. 5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridinecarboxylic Acid

    63. Dimethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro Pyridine-3,5-dicarboxalate?

    64. Monomethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate

    65. (+/-)-1,4-dihydro-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid

    66. (-)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3-pyridine-carboxylic Acid

    67. 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-methylester

    68. 2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic Acid Monomethyl Ester

    69. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl Ester

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 332.31 g/mol
    Molecular Formula C16H16N2O6
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area121
    Heavy Atom Count24
    Formal Charge0
    Complexity631
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is a known human metabolite of Pranidipine and barnidipine.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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