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Also known as: 34583-34-1, (s)-quinuclidin-3-ol, (3s)-quinuclidin-3-ol, (s)-3-quinuclidinol, (s)-3-hydroxyquinuclidine, (3s)-1-azabicyclo[2.2.2]octan-3-ol
Molecular Formula
C7H13NO
Molecular Weight
127.18  g/mol
InChI Key
IVLICPVPXWEGCA-SSDOTTSWSA-N
FDA UNII
2XEB6A770I

CAS 34583-34-1
1 2D Structure

CAS 34583-34-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-1-azabicyclo[2.2.2]octan-3-ol
2.1.2 InChI
InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2/t7-/m1/s1
2.1.3 InChI Key
IVLICPVPXWEGCA-SSDOTTSWSA-N
2.1.4 Canonical SMILES
C1CN2CCC1C(C2)O
2.1.5 Isomeric SMILES
C1CN2CCC1[C@@H](C2)O
2.2 Other Identifiers
2.2.1 UNII
2XEB6A770I
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 34583-34-1

2. (s)-quinuclidin-3-ol

3. (3s)-quinuclidin-3-ol

4. (s)-3-quinuclidinol

5. (s)-3-hydroxyquinuclidine

6. (3s)-1-azabicyclo[2.2.2]octan-3-ol

7. S-3-quinuclidinol

8. (s)-3-quinuclidol

9. S-(+)-3-quinuclidinol

10. 3-quinuclidinol, (+)-

11. 2xeb6a770i

12. (+)-3-quinuclidinol

13. 1-azabicyclo(2.2.2)octan-3-ol, (3s)-

14. 1-azabicyclo[2.2.2]octan-3-ol, (3s)-

15. (s)-(+)-1-azabicyclo(2.2.2)octan-3-ol

16. L-3-quinuclidinol

17. (-)-3-quinuclidinol

18. Unii-2xeb6a770i

19. S-quinuclidin-3-ol

20. (3s)-3-quinuclidinol

21. 3-(s)-hydroxy-quinuclidine

22. Schembl74513

23. (s)-(-)-quinuclidin-3-ol

24. S-(+)-3-hydroxy Quinuclidine

25. (3s)-(+)-quinuclidin-3-ol

26. Zinc158082

27. Cs-b0279

28. Mfcd26142098

29. Akos006343987

30. Akos022172788

31. (s)-1-azabicyclo[2.2.2]octan-3-ol

32. Ac-26497

33. Ac-26498

34. Cs-13183

35. (-)- (8ci)

36. (3s)-3-hydroxy-1-azabicyclo[2.2.2]octane

37. (s)-(-)-1-azabicyclo[2.2.2]octan-3-ol

38. 583q341

39. A852179

40. W-202415

41. Q27255758

42. (3s)-1-azabicyclo[2.2.2]octan-3-ol ((3s)-3-quinuclidinol)

2.4 Create Date
2005-07-08
3 Chemical and Physical Properties
Molecular Weight 127.18 g/mol
Molecular Formula C7H13NO
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass127.099714038 g/mol
Monoisotopic Mass127.099714038 g/mol
Topological Polar Surface Area23.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity108
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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