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CAS 111011-76-8

CAS 111011-76-8

Chemistry

Chemistry

Also known as: 111011-76-8, Efonidipine hydrochloride monoethanolate, Efonidipine hydrochloride ethanol, Landel, Nz 105 ethanolate, Efonidipine.hcl ethanolate

Molecular Formula

C₃₆H₄₅ClN₃O₈P

Molecular Weight

714.2 g/mol

InChI Key

IKBJGZQVVVXCEQ-UHFFFAOYSA-N

FDA UNII

84HJ0Q6TMN

1 2D Structure

CAS 111011-76-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,25-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol;hydrochloride

2.1.2 InChI

InChI=1S/C34H38N3O7P.C2H6O.ClH/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;1-2-3;/h5-17,20,31,35H,18-19,21-23H2,1-4H3;3H,2H2,1H3;1H

2.1.3 InChI Key

IKBJGZQVVVXCEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl

2.2 Other Identifiers

2.2.1 UNII

84HJ0Q6TMN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid, 2-(phenyl(phenylmethyl)amino) Ethyl Ester, P-oxide, Hydrochloride

2. Efonidipine

3. Enfonidipine Hydrochloride

4. Nz 105

5. Nz-105

2.3.2 Depositor-Supplied Synonyms

1. 111011-76-8

2. Efonidipine Hydrochloride Monoethanolate

3. Efonidipine Hydrochloride Ethanol

4. Landel

5. Nz 105 Ethanolate

6. Efonidipine.hcl Ethanolate

7. Efonidipine (hydrochloride Monoethanolate)

8. 84hj0q6tmn

9. Nz-105

10. 2-(n-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;ethanol;hydrochloride

11. 3-pyridinecarboxylicacid,1,4-dihydro-2,6-dimethyl-5-(5,5-dimethyl-1,3,2-dioxa

12. Efonidipine Hydrochloride Ethanolate (jan)

13. Efonidipine Hydrochloride Ethanolate [jan]

14. Efonidipine Hcl Ethanolate

15. Unii-84hj0q6tmn

16. Landel (tn)

17. Ethanol, Compd. With 2-(phenyl(phenylmethyl)amino)ethyl 5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylate P-oxide Monohydrochloride (1:1)

18. Ethanol, Compd. With 2-(phenyl(phenylmethyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylate Monohydrochloride

19. Mls004712053

20. Schembl909286

21. Dtxsid5020150

22. Chebi:31532

23. Bcp33396

24. Ex-a4000

25. Nz-105 Hydrochloride Monoethanolate

26. Efonidipine Hcl Monoethanolate

27. Hy-12502a

28. S5898

29. Akos024457778

30. Cs-3622

31. 2-[phenyl(phenylmethyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate - Ethanol (1:1) Hydrochloride

32. 3-pyridinecarboxylic Acid, 1,4-dihydro-2,6-dimethyl-5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl Ester, P-oxide, Monohydrochloride

33. 3-pyridinecarboxylic Acid, 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl Ester, Monohydrochloride, Compd. With Ethanol (1;1)

34. As-17272

35. Smr003475016

36. C71370

37. D01604

38. Efonidipine Hydrochloride Ethanolate [mi]

39. (+/-)-efonidipine Hydrochloride Ethanolate

40. A907952

41. Q27269529

42. Efonidipine Hydrochloride Monoethanolate, >=98% (hplc)

43. 2-(benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Compound With Ethanol (1:1) Hydrochloride

44. 2-(benzyl(phenyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Ethanol Hydrochloride

45. 3-pyridinecarboxylic Acid, 5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl Ester, P-oxide, Monohydrochloride, Compd. With Ethanol (1:1)

46. 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid 2-[phenyl(phenylmethyl)amino]ethyl Ester Hydrochloride Monoethanolate

47. Efonidipine Hydrochloride Monoethanolate;efonidipine Hcl H2o;nz-105 Hydrochloride Monoethanolate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₅ClN₃O₈P
Molecular Weight	714.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	713.2632801 g/mol
Monoisotopic Mass	713.2632801 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Diuretics

Agents that promote the excretion of urine through their effects on kidney function. (See all compounds classified as Diuretics.)

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)