CAS 230615-69-7

Chemistry, 2 End Use API, 8 Related Intermediates

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Also known as: 230615-69-7, 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone, 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one, Schembl225186

Molecular Formula

C₁₃H₁₄F₃N₃O

Molecular Weight

285.26 g/mol

InChI Key

LWZYCQINJXEWRC-UHFFFAOYSA-N

1 2D Structure

CAS 230615-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

2.1.2 InChI

InChI=1S/C13H14F3N3O/c14-13(15,16)12(20)19-4-6-1-7(5-19)9-3-11(18)10(17)2-8(6)9/h2-3,6-7H,1,4-5,17-18H2

2.1.3 InChI Key

LWZYCQINJXEWRC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2CN(CC1C3=CC(=C(C=C23)N)N)C(=O)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 230615-69-7

2. 1-(7,8-diamino-4,5-dihydro-1h-1,5-methanobenzo[d]azepin-3(2h)-yl)-2,2,2-trifluoroethanone

3. 1-(4,5-diamino-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone

4. 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

5. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methanobenzo[d]azepin-3-yl)-2,2,2-trifluoroethan-1-one

6. Schembl225186

7. Dtxsid90470298

8. Cs-b1545

9. Akos025402429

10. Ac-9010

11. Cs-13064

12. Ethanone, 1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

13. Ethanone,1-(7,8-diamino-1,2,4,5-tetrahydro-1,5-methano-3h-3-benzazepin-3-yl)-2,2,2-trifluoro-

14. Ft-0675065

15. W-201965

16. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2 Trifluoro-ethanone

17. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

18. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoroethanone

19. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

20. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5 -trien-10-yl)-2,2,2-trifluoro-ethanone

21. 1-(4,5-diamino-10-aza-tricyclo[6.3.1.02.7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

22. 1-(7,8-diamino-1,2,4,5-tetrahydro-3h-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₃N₃O
Molecular Weight	285.26 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	285.10889656 g/mol
Monoisotopic Mass	285.10889656 g/mol
Topological Polar Surface Area	72.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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1-(4,5-Diamino-10-azatric yclo[6.3.1.0]dodeca-2,4,6-tri...

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CAS Number

230615-69-7

End Use API

Varenicline Tartrate

About the Company

Nanjing Clasien Pharmaceutical & Chemical Co., Ltd. is a high-tech enterprise located in Nanjing, the pro...

Nanjing Clasien Pharmaceutical & Chemical Co., Ltd. is a high-tech enterprise located in Nanjing, the provincial capital of Jiangsu Province, with excellent location and convenient transportation. We are mainly engaged in R & D, production and sales of new drugs, Pesticide and other fine chemicals. We have two R&D centers and a modern production base, can develop and produce new chemical products ranging from kilograms to tons.

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1-(7,8-diamino-1,2,4,5-tetrahydro -3H-1,5-methanobenzo[...

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CAS Number

230615-69-7

End Use API

Varenicline Tartrate

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Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive r...

Scinva is a startup dedicated to offering high-quality products and services, providing a comprehensive range of services from custom synthesis to the trade of innovative chemicals, intermediates, nutraceuticals, and excipients. Recognizing the evolving landscape of the chemical industry, Scinva focuses on the development, sourcing, and commercialization of novel products. The company aims to explore new areas and address niche markets, providing superior solutions and enhancing productivity throughout the product development cycle for its partners.

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