CAS 34583-34-1

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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

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 Formula	C₇H₁₃NO
Molecular Weight	127.18 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	127.099714038 g/mol
Monoisotopic Mass	127.099714038 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	108
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	1