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CAS 111011-76-8
PharmaCompass
  • Chemistry
CAS 111011-76-8
Also known as: 111011-76-8, Efonidipine hydrochloride monoethanolate, Efonidipine hydrochloride ethanol, Nz 105 ethanolate, Landel, Efonidipine (hydrochloride monoethanolate)
Molecular Formula
C36H45ClN3O8P
Molecular Weight
714.193  g/mol
InChI Key
IKBJGZQVVVXCEQ-UHFFFAOYSA-N

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-1,3,2$l^{5}-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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 111011-76-8

2. Efonidipine Hydrochloride Monoethanolate

3. Efonidipine Hydrochloride Ethanol

4. Nz 105 Ethanolate

5. Landel

6. Efonidipine (hydrochloride Monoethanolate)

7. Efonidipine.hcl Ethanolate

8. 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)

9. 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

10. 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

11. 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

12. 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)

13. Nz-105

14. Efonidipine Hcl Ethanolate

15. Landel (tn)

16. Acmc-20coqb

17. Ac1l4tp7

18. Ac1q6ta6

19. C34h39n2o5p.hcl

20. Mls004712053

21. Schembl909286

22. Dtxsid5020150

23. Chebi:31532

24. Ctk4a7136

25. Molport-023-276-915

26. Ks-00000g4o

27. C34h38n3o7p.hcl.c2h5oh

28. Hy-12502a

29. Akos024457778

30. Cs-3622

31. 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(1:1:1)

32. As-17272

33. Smr003475016

34. U165

35. Efonidipine Hydrochloride Ethanolate (jan)

36. Ls-130846

37. D01604

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

39. 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)

40. 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

2.3 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 714.193 g/mol
Molecular Formula C36H45ClN3O8P
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass713.263 g/mol
Monoisotopic Mass713.263 g/mol
Topological Polar Surface Area143 A^2
Heavy Atom Count49
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Diuretics

Agents that promote the excretion of urine through their effects on kidney function.


Calcium Channel Blockers

A class of drugs that act by selective inhibition of calcium influx through cellular membranes.


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.


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