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Chemistry

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Also known as: 64490-92-2, Sodium tolmetin dihydrate, Tolumetin sodium dihydrate, Tolmetin (sodium dihydrate), Tolmetin sodium salt dihydrate, Sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
Molecular Formula
C15H18NNaO5
Molecular Weight
315.30  g/mol
InChI Key
QQILXENAYPUNEA-UHFFFAOYSA-M
FDA UNII
02N1TZF99F

Tolmetin Sodium Dihydrate
Tolmetin Sodium is the sodium salt form of tolmetin, an arylalkanoic acid and non-steroidal anti-inflammatory drug (NSAID) with analgesic, anti-inflammatory and antipyretic activities. Although the exact mechanism through which tolmetin exerts its effects has yet to be fully elucidated, this agent appears to inhibit the enzyme prostaglandin synthase. This prevents the formation of prostaglandins from prostaglandin precursors, including the synthesis of the inflammatory prostaglandin E2 (PGE2) from the precursor prostaglandin H2 (PGH2). This prevents prostaglandin-mediated effects, including pain, inflammation and fever.
1 2D Structure

Tolmetin Sodium Dihydrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
2.1.2 InChI
InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
2.1.3 InChI Key
QQILXENAYPUNEA-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]
2.2 Other Identifiers
2.2.1 UNII
02N1TZF99F
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 64490-92-2

2. Sodium Tolmetin Dihydrate

3. Tolumetin Sodium Dihydrate

4. Tolmetin (sodium Dihydrate)

5. Tolmetin Sodium Salt Dihydrate

6. Sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate

7. Sodium 1-methyl-5-p-toluoylpyrrole-2-acetate Dihydrate

8. 02n1tzf99f

9. Chebi:72014

10. Ncgc00017129-01

11. Cas-64490-92-2

12. 1h-pyrrole-2-acetic Acid, 1-methyl-5-(4-methylbenzoyl)-, Sodium Salt, Dihydrate

13. Dsstox_cid_25594

14. Dsstox_rid_80987

15. Dsstox_gsid_45594

16. Mcn-2559-21-98

17. Nsc-757341

18. Sodium 2-(1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl)acetate Dihydrate

19. Unii-02n1tzf99f

20. Tolectin Sdoium

21. Tolmetin Sodium [usan:usp:jan]

22. Tolectin (tn)

23. 1h-pyrrole-2-acetic Acid, 1-methyl-5-(4-methylbenzoyl)-, Sodium Salt,dihydrate

24. Tolmetin Sodium (jan/usp)

25. Tolmetin Sodium [jan]

26. Tolmetin Sodium [usan]

27. Tolmetin Sodium [vandf]

28. Chembl1437585

29. Dtxsid5045594

30. Tolmetin Sodium [mart.]

31. Tolmetin Sodium [usp-rs]

32. Hms1570l13

33. Hms2097l13

34. Hms3714l13

35. Bcp13056

36. Hy-b1489

37. Tox21_110792

38. Mfcd00150761

39. S4360

40. Tolmetin Sodium [orange Book]

41. Akos015901743

42. Tox21_110792_1

43. Ccg-220856

44. Ccg-267642

45. Cs-5160

46. Nsc 757341

47. Tolmetin Sodium [usp Monograph]

48. Ncgc00178815-03

49. Ac-31747

50. Tolmetin Sodium Salt Dihydrate [mi]

51. Ft-0649943

52. D00158

53. A834776

54. Q27139864

55. 1-methyl-5-(p-toluoyl)pyrrole-2-acetic Acid Sodium Salt, Dihydrate

56. Sodium [1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl]acetate--water (1/2)

57. Sodium 2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoate Dihydrate

58. Sodium 2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]acetate Dihydrate

59. 1h-pyrrole-2-acetic Acid, 1-methyl-5-(4-methylbenzoyl)-, Sodium Salt, Hydrate (1:1:2)

2.4 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 315.30 g/mol
Molecular Formula C15H18NNaO5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass315.10826696 g/mol
Monoisotopic Mass315.10826696 g/mol
Topological Polar Surface Area64.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4

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