loader
Please Wait
Applying Filters...

Bora CDMO Bora CDMO

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

    Technical details about DSSTox_CID_28976, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    DSSTox_CID_28976

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    INTERMEDIATES

    DOSSIERs // Finished Dosage Forms

    MARKET PLACE

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 91599-74-5, Benidipine hcl, Kw-3049, Benidipine (hydrochloride), Rac benidipine hydrochloride, Benidipine hydrochloride [jan]
    Molecular Formula
    C28H32ClN3O6
    Molecular Weight
    542.0  g/mol
    InChI Key
    KILKDKRQBYMKQX-MIPPOABVSA-N
    FDA UNII
    0A6746FWDL
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
    2.1.3 InChI Key
    KILKDKRQBYMKQX-MIPPOABVSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
    2.1.5 Isomeric SMILES
    CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    0A6746FWDL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,4 Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 1-(phenylmethyl)-3-piperidinyl Ester Hcl

    2. Kw 3049

    3. Kw-3049

    2.3.2 Depositor-Supplied Synonyms

    1. 91599-74-5

    2. Benidipine Hcl

    3. Kw-3049

    4. Benidipine (hydrochloride)

    5. Rac Benidipine Hydrochloride

    6. Benidipine Hydrochloride [jan]

    7. Coniel

    8. 0a6746fwdl

    9. Kw 3049

    10. 129262-07-3

    11. 91599-74-5 (hcl)

    12. 3-((r)-1-benzylpiperidin-3-yl) 5-methyl (r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

    13. (+-)-benidipine Hydrochloride

    14. 5-o-[(3r)-1-benzylpiperidin-3-yl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

    15. Ncgc00185768-01

    16. Unii-0a6746fwdl

    17. Benidipine (+-)-alpha-form Hydrochloride

    18. Coniel R

    19. Benidipine (+-)-alpha-form Hcl

    20. Coniel (tn)

    21. Dsstox_cid_28976

    22. Dsstox_rid_83241

    23. Dsstox_gsid_49050

    24. Mls001401418

    25. Schembl349506

    26. Chembl2359165

    27. Chembl3190257

    28. Dtxsid2049050

    29. Benidipine Hydrochloride (jp17)

    30. Bcpp000347

    31. (r)-3-((r)-1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate Hydrochloride

    32. Hy-b1448

    33. Tox21_113598

    34. Benidipine Hydrochloride [mi]

    35. Mfcd00906929

    36. S2017

    37. Akos015895638

    38. Bcp9000391

    39. Ccg-100952

    40. Ccg-221233

    41. Cs-5152

    42. Nc00202

    43. Benidipine Hydrochloride [mart.]

    44. ( Inverted Exclamation Marka)-benidipine

    45. Benidipine Hydrochloride [who-dd]

    46. (3r)-1-benzyl-3-piperidinyl Methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate Hydrochloride (1:1)

    47. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl (3r)-1-(phenylmethyl)-3-piperidinyl Ester, Monohydrochloride, (4r)-rel-

    48. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, Methyl 1-(phenylmethyl)-3-piperidinyl Ester, Monohydrochloride, (r*,r*)-(+-)-

    49. 5-o-[(3r)-1-benzylpiperidin-3-yl] 3-o-methyl (4r)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate,hydrochloride

    50. As-14293

    51. Smr000469192

    52. Bcp0726000287

    53. Benidipine Hydrochloride, >=98% (hplc)

    54. Cas-91599-74-5

    55. Sw197582-2

    56. C77131

    57. D02045

    58. 599b745

    59. 6-methyl-2-methylsulfanyl-pyridine-3-carbonitrile

    60. A843993

    61. Q27236529

    62. (+/-)-(r)-3-[(r)-1-benzyl-3-piperidyl] Methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate Hydrochloride

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 542.0 g/mol
    Molecular Formula C28H32ClN3O6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass541.1979634 g/mol
    Monoisotopic Mass541.1979634 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity933
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    Post Enquiry
    POST ENQUIRY