CAS 136310-64-0

Chemistry, 2 End Use API, 3 Related Intermediates

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Also known as: 136310-64-0, Scopine di(2-thienyl)glycolate, Scopine di(2-thienyl) glycolate, Scopine di(2-thienylglycolate), [(1r,2r,4s,5s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate, (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,2-di(2-thienyl)glycolate

Molecular Formula

C₁₈H₁₉NO₄S₂

Molecular Weight

377.5 g/mol

InChI Key

VPJFFOQGKSJBAY-UGTXJPTRSA-N

1 2D Structure

CAS 136310-64-0

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-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

2.1.2 InChI

InChI=1S/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10?,11-,12+,15-,16+

2.1.3 InChI Key

VPJFFOQGKSJBAY-UGTXJPTRSA-N

2.1.4 Canonical SMILES

CN1C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O

2.1.5 Isomeric SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136310-64-0

2. Scopine Di(2-thienyl)glycolate

3. Scopine Di(2-thienyl) Glycolate

4. Scopine Di(2-thienylglycolate)

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

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

7. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

8. (1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-dithiophen-2-ylacetate

9. Scopinedi(2-thienyl)glycolate

10. Schembl9889327

11. Scopine Di-(2-thienyl)glycolate

12. Dtxsid601110074

13. Act04779

14. Mfcd09038796

15. Akos015920475

16. Zinc100012208

17. Zinc245190593

18. Ds-13309

19. Cs-0187628

20. Not Available;scopine Di(2-thienyl)glycolate

21. 310s640

22. A849914

23. (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate

24. 2-thiopheneacetic Acid, Alpha-hydroxy-alpha-2-thienyl-, (1alpha,2beta,4beta,5alpha,7beta)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester

25. Rel-(1r,2r,4s,5s,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-di(thiophen-2-yl)acetate

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NO₄S₂
Molecular Weight	377.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	377.07555043 g/mol
Monoisotopic Mass	377.07555043 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	527
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

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Vamsi Labs

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Tiotropium Bromide

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CAS Number

136310-64-0

Intermediate Name

Scopine-DI, 2-dithienyl glycolate (...

About the Company

Vamsi Labs, established in 1991, is a leading Indian API manufacturer. Specializing in anti-asthmatic, an...

Vamsi Labs, established in 1991, is a leading Indian API manufacturer. Specializing in anti-asthmatic, anti-migraine & anti-psychotic APIs, it caters to domestic & international markets(50% sales). Anti-asthma products account for 60% of sales. Vamsi adheres to high corporate governance, transparency, professionalism, & environmental protection standards. It's USFDA approved & ISO 9001:2015, ISO 14001:2015, & ISO 45001:2018 certified. With a DSIR-certified R&D Lab, Vamsi continues to innovate & meet the pharma industry's evolving needs. Vamsi is poised to grow its globally while maintaining its commitment to excellence and sustainability.

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Tiotropium Bromide

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CAS Number

136310-64-0

Intermediate Name

Scopine di (2-thienyl) glycolate

About the Company

Established in the early 90’s SCL offers a wide range of Active Pharmaceutical Ingredients and Intermed...

Established in the early 90’s SCL offers a wide range of Active Pharmaceutical Ingredients and Intermediates to its customers worldwide. SCL’s products are exported to Europe, Japan, Russia, South and Central America, ASEAN, W. Asia, MENA regions. SCL’s manufacturing facilities have been built to comply with EU GMP and U.S. FDA norms, and the API facility has been successfully certified as EU GMP compliant five times by the European Authorities. Latest certification was carried out by German Health Authority.

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