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Also known as: Quinuclidin-3-one, 3731-38-2, 1-azabicyclo[2.2.2]octan-3-one, 3-quinuclidone, 3-oxoquinuclidine, Quinuclidone
Molecular Formula
C7H11NO
Molecular Weight
125.17  g/mol
InChI Key
ZKMZPXWMMSBLNO-UHFFFAOYSA-N
FDA UNII
P4VF4G5PTA

CAS 3731-38-2
1 2D Structure

CAS 3731-38-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-azabicyclo[2.2.2]octan-3-one
2.1.2 InChI
InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
2.1.3 InChI Key
ZKMZPXWMMSBLNO-UHFFFAOYSA-N
2.2 Other Identifiers
2.2.1 UNII
P4VF4G5PTA
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Quinuclidin-3-one

2.3.2 Depositor-Supplied Synonyms

1. Quinuclidin-3-one

2. 3731-38-2

3. 1-azabicyclo[2.2.2]octan-3-one

4. 3-quinuclidone

5. 3-oxoquinuclidine

6. Quinuclidone

7. Mkc-2

8. P4vf4g5pta

9. 1-azabicyclo(2.2.2)octan-3-one

10. Nsc-168448

11. Dtxsid0063151

12. Refchem:95418

13. Dtxcid9039313

14. 223-087-9

15. Mfcd06801385

16. Nsc 168448

17. 1-aza-bicyclo[2.2.2]octan-3-one

18. Quinuclidone 3

19. Quinuclidine-3-one

20. Einecs 223-087-9

21. Solifenacin Impurity 50

22. Unii-p4vf4g5pta

23. Ec 223-087-9

24. (1s,4s)-quinuclidin-3-one

25. Schembl161762

26. Chembl377716

27. Schembl1675577

28. 1-azabicyclo[2.2.2]octan-8-one

29. Cs-b0309

30. Ac-713

31. Nsc168448

32. Sbb080572

33. Stl069553

34. Akos000119728

35. Akos015949293

36. Iq31367

37. Sb36886

38. S12072

39. Ns00001279

40. St45053338

41. 731q382

42. Solifenacin Related Compound 22;quinuclidin-3-one

43. Inchi=1/c7h11no/c9-7-5-8-3-1-6(7)2-4-8/h6h,1-5h

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 125.17 g/mol
Molecular Formula C7H11NO
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area20.3
Heavy Atom Count9
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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