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Chemistry

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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

Benidipine Hydrochloride
1 2D Structure

Benidipine Hydrochloride

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

API Reference Price

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04-Feb-2022
07-Aug-2024
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