CAS 119904-90-4

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3 End Use APIs
8 Related Intermediates

Chemistry

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Also known as: 119904-90-4, (s)-quinuclidin-3-amine dihydrochloride, (s)-(-)-3-aminoquinuclidine dihydrochloride, (3s)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride, (s)-3-aminoquinuclidine dihcl, (3s)-aminoquinuclidine dihydrochloride

Molecular Formula

C₇H₁₆Cl₂N₂

Molecular Weight

199.12 g/mol

InChI Key

STZHBULOYDCZET-XCUBXKJBSA-N

1 2D Structure

CAS 119904-90-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

2.1.2 InChI

InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1

2.1.3 InChI Key

STZHBULOYDCZET-XCUBXKJBSA-N

2.1.4 Canonical SMILES

C1CN2CCC1C(C2)N.Cl.Cl

2.1.5 Isomeric SMILES

C1CN2CCC1[C@@H](C2)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 119904-90-4

2. (s)-quinuclidin-3-amine Dihydrochloride

3. (s)-(-)-3-aminoquinuclidine Dihydrochloride

4. (3s)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride

5. (s)-3-aminoquinuclidine Dihcl

6. (3s)-aminoquinuclidine Dihydrochloride

7. (3s)-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride

8. (s)-1-aza-bicyclo[2.2.2]oct-3-ylamine Dihydrochloride

9. (3s)-3-aminoquinuclidine Dihydrochloride

10. 1-azabicyclo[2.2.2]octan-3-amine, Dihydrochloride, (3s)-

11. (s)-3-aminoquinuclidine Hydrochloride

12. (s)-(-)-3-aminoquinuclidine 2hcl

13. Mfcd00191752

14. (s)-3-aminoquinuclidine 2hcl

15. (3s)-quinuclidin-3-amine Dihydrochloride

16. Schembl222751

17. Amy4418

18. Dtxsid60500339

19. Act02255

20. Bcp04328

21. Cs-m1833

22. 3(s)-aminoquinuclidine Dihydrochloride

23. Akos015897102

24. Akos016842379

25. (s)-quinuclidin-3-aminedihydrochloride

26. Ac-1559

27. Gs-3133

28. 3-(s)-aminoquinuclidine Dihydrochloride

29. Ds-12235

30. S-(-)-3-aminoquinuclidine Dihydrochloride

31. Db-005556

32. 904a904

33. A804391

34. (s)-(-)-3-aminoquinuclidine Dihydrochloride, 98%

35. Q-100095

36. (3s)-1-azabicyclo[2.2.2]octan-3-amine Hydrochloride

37. (s)-1-azabicyclo[2.2.2]oct-3-ylamine Dihydrochloride

38. (s)-n-1-azabicyclo[2.2.2]oct-3-ylamine Dihydrochloride

39. (s)-3-amino-1-azabicyclo[2.2.2]octane Dihydrochloride Salt

40. (3s)-1-azabicyclo[2.2.2]octan-3-amine--hydrogen Chloride (1/2)

41. 1-azabicyclo[2.2.2]octan-3-amine, Hydrochloride (1:2), (3s)-

42. (3s)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride ((3s)-3-aminoquinuclidine Dihydrochloride)

43. 2-quinuclidin-3-yl-3a,4,5,6-tetrahydro-3h-benzo[de]isoquinolin-1-one Hydrochloride;(s)-quinuclidin-3-amine Dihydrochloride

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₆Cl₂N₂
Molecular Weight	199.12 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	198.0690539 g/mol
Monoisotopic Mass	198.0690539 g/mol
Topological Polar Surface Area	29.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3