Scopine

Synopsis, Chemistry

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Also known as: 498-45-3, 6,7-epoxytropine, (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, Z5lgm3q28u, 498-46-4, (1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

Molecular Formula

C₈H₁₃NO₂

Molecular Weight

155.19 g/mol

InChI Key

FIMXSEMBHGTNKT-UPGAHCIJSA-N

FDA UNII

Z5LGM3Q28U

scopine is a natural product found in Datura stramonium with data available.

1 2D Structure

Scopine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

2.1.2 InChI

InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+

2.1.3 InChI Key

FIMXSEMBHGTNKT-UPGAHCIJSA-N

2.1.4 Canonical SMILES

CN1C2CC(CC1C3C2O3)O

2.1.5 Isomeric SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O

2.2 Other Identifiers

2.2.1 UNII

Z5LGM3Q28U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 498-45-3

2. 6,7-epoxytropine

3. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

4. Z5lgm3q28u

5. 498-46-4

6. (1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

7. Rel-(1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

8. Pseudoscopine

9. Scopanol

10. Scopin

11. 7-epoxytropine

12. (1?,2?,4?,5?,7?)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol

13. Unii-z5lgm3q28u

14. Schembl9889341

15. Chembl4303435

16. Chembl4303536

17. Schembl18577687

18. Dtxsid301151677

19. Dtxsid801030466

20. Hms3656m14

21. Hms3884d08

22. Act03268

23. Hy-b0459

24. Mfcd06658282

25. S2545

26. Akos015919589

27. Akos025400980

28. Zinc100009342

29. Zinc110347065

30. Ac-3388

31. Ccg-266261

32. S0912

33. Sw219096-1

34. Ab01566856_01

35. 498s453

36. A871709

37. Q7434451

38. 1.alpha.h,5.alpha.h-tropan-3.alpha.-ol, 6.beta.,7.beta.-epoxy-

39. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol

40. (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol

41. 3-oxa-9-azatricyclo(3.3.1.0(2,4))nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7beta)-

42. 3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7alpha)-

2.4 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₃NO₂
Molecular Weight	155.19 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	155.094628657 g/mol
Monoisotopic Mass	155.094628657 g/mol
Topological Polar Surface Area	36 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1