CAS 85700-55-6

1 2D Structure

CAS 85700-55-6

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

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄ClNO₂
Molecular Weight	191.65 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	191.0713064 g/mol
Monoisotopic Mass	191.0713064 g/mol
Topological Polar Surface Area	36 Å²
Heavy Atom Count	12
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	2

CAS 85700-55-6 manufacturers and suppliers on PharmaCompass