DTXSID20474380

Chemistry, 1 End Use API, 25 Related Intermediates

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Also known as: 132335-47-8, N-methyl duloxetine oxalate, S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine oxalate, (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid, S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-propylamine oxalate, (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amineoxalate

Molecular Formula

C₂₁H₂₃NO₅S

Molecular Weight

401.5 g/mol

InChI Key

GYUDMXKAVMKVPS-FERBBOLQSA-N

1 2D Structure

DTXSID20474380

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid

2.1.2 InChI

InChI=1S/C19H21NOS.C2H2O4/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;3-1(4)2(5)6/h3-11,14,18H,12-13H2,1-2H3;(H,3,4)(H,5,6)/t18-;/m0./s1

2.1.3 InChI Key

GYUDMXKAVMKVPS-FERBBOLQSA-N

2.1.4 Canonical SMILES

CN(C)CCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

CN(C)CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 132335-47-8

2. N-methyl Duloxetine Oxalate

3. S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine Oxalate

4. (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic Acid

5. S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-propylamine Oxalate

6. (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amineoxalate

7. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Oxalate (n-methylduloxetine Oxalate)

8. 116817-12-0

9. Schembl1535363

10. Dtxsid20474380

11. Mfcd08458302

12. Akos015895978

13. O35d478

14. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Ethanedioate

15. Ac-31110

16. Ds-17898

17. Cs-0151301

18. J-006164

19. (s)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine Oxalate

20. (s)-n,n-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propanamine Oxalate

21. (3s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine Oxalate

22. (s)-(+)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thinyl)propanamine Oxalate

23. 2-thiophenepropanamine, N,n-dimethyl-gamma-(1-naphthalenyloxy)-, Ethanedioate (1:1), (gammas)-

24. Oxalic Acid--(3s)-n,n-dimethyl-3-[(naphthalen-1-yl)oxy]-3-(thiophen-2-yl)propan-1-amine (1/1)

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃NO₅S
Molecular Weight	401.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	401.12969401 g/mol
Monoisotopic Mass	401.12969401 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Duloxetine

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CAS Number

132335-47-8

Intermediate Name

S-(+)-N,N-Dimethyl-3-(1-naphthoxy)-...

About the Company

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many...

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many complex molecules requiring multistage synthesis. Working with customers across the world, Kekule has always leveraged its strengths in basic chemistry as well as chemical engineering to deliver high quality APIs and Intermediates in time and at competitive prices. Our value based approach to business has been a foundation for a mutually beneficial long term relationship with our customers. Our employees, technology and infrastructure match the highest international standards.

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