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Chemistry

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Also known as: 85700-55-6, Scopine hcl, Scopine (hydrochloride), 6,7-epoxytropine hydrochloride, (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol hydrochloride, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol hydrochloride
Molecular Formula
C8H14ClNO2
Molecular Weight
191.65  g/mol
InChI Key
BBBRAOXIMQHVCR-QYRWGYAXSA-N

Scopine Hydrochloride
1 2D Structure

Scopine Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol;hydrochloride
2.1.2 InChI
InChI=1S/C8H13NO2.ClH/c1-9-5-2-4(10)3-6(9)8-7(5)11-8;/h4-8,10H,2-3H2,1H3;1H/t4?,5-,6+,7-,8+;
2.1.3 InChI Key
BBBRAOXIMQHVCR-QYRWGYAXSA-N
2.1.4 Canonical SMILES
CN1C2CC(CC1C3C2O3)O.Cl
2.1.5 Isomeric SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 85700-55-6

2. Scopine Hcl

3. Scopine (hydrochloride)

4. 6,7-epoxytropine Hydrochloride

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

6. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol Hydrochloride

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

8. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02.4)nonan-7-ol Hydrochloride

9. Einecs 288-237-8

10. Mls006011115

11. Hy-b0459a

12. Act04778

13. Mfcd00058097

14. Akos006275399

15. As-35174

16. Smr004702896

17. Sw219096-2

18. 700s556

19. A863466

20. Q-201702

21. (1s,2s,4r,5r)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol;hydrochloride

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

2.2.2 Other Synonyms

1. 498-45-3

2. Scopine

3. Pseudoscopine

4. Scopine Hydrobromide

2.3 Create Date
2008-02-29
3 Chemical and Physical Properties
Molecular Weight 191.65 g/mol
Molecular Formula C8H14ClNO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass191.0713064 g/mol
Monoisotopic Mass191.0713064 g/mol
Topological Polar Surface Area36 Ų
Heavy Atom Count12
Formal Charge0
Complexity179
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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01-May-2021
18-Jun-2024
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