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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 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

02N1TZF99F

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 Formula	C₁₅H₁₈NNaO₅
Molecular Weight	315.30 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	315.10826696 g/mol
Monoisotopic Mass	315.10826696 g/mol
Topological Polar Surface Area	64.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	353
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4