CAS 132335-47-8

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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

CAS 132335-47-8

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