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CAS 372941-54-3 manufacturers and suppliers on PharmaCompass

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CAS 372941-54-3
Also known as: 3-oxo citalopram, 372941-54-3, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile, 506ny8085h, 3-(3-dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3h)-isobenzofuranone
Molecular Formula
C20H19FN2O2
Molecular Weight
338.4  g/mol
InChI Key
ASGSMDPSNUXWMB-UHFFFAOYSA-N
FDA UNII
506NY8085H

1 2D Structure

CAS 372941-54-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
2.1.2 InChI
InChI=1S/C20H19FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12H,3,10-11H2,1-2H3
2.1.3 InChI Key
ASGSMDPSNUXWMB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(=O)O1)C3=CC=C(C=C3)F
2.2 Other Identifiers
2.2.1 UNII
506NY8085H
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 3-oxo Citalopram

2. 372941-54-3

3. 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

4. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile

5. 506ny8085h

6. 3-(3-dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3h)-isobenzofuranone

7. 5-isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-

8. 3-oxo-citalopram

9. Unii-506ny8085h

10. (3rs)-6-cyano-3-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)isobenzofuran-1(3h)-one

11. Citalopram Related Compound C [usp]

12. Citalopram Hydrobromide Impurity C [ep]

13. Citalopram Hydrochloride Impurity C [ep]

14. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile

15. 3-oxo Citalopram Hydrochloride

16. Schembl4621049

17. Dtxsid30881081

18. Bcp34211

19. Xpa94154

20. Mfcd18252485

21. 3-oxocitalopram;citalopram Impurity C

22. Akos025401908

23. Ac-27038

24. As-56790

25. Discontinued. Please See O869983.

26. Cs-0151287

27. Ft-0673425

28. Citalopram Related Compound C [usp-rs]

29. W12910

30. A1-01712

31. Citalopram Related Compound C [usp Impurity]

32. Q27260767

33. Citalopram Hydrobromide Impurity C [ep Impurity]

34. Citalopram Hydrochloride Impurity C [ep Impurity]

35. B2694-469051

36. 1-(3-dimethylamino-propyl)-1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

37. 1-(4-fluorophenyl)-1-[3-(dimethylamino)propyl]-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

38. 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 338.4 g/mol
Molecular Formula C20H19FN2O2
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass338.14305602 g/mol
Monoisotopic Mass338.14305602 g/mol
Topological Polar Surface Area53.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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