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Also known as: 42831-50-5, 5-methyl-4-isoxazolecarboxylic acid, 5-methyl-1,2-oxazole-4-carboxylic acid, 4-isoxazolecarboxylic acid, 5-methyl-, Leflunomide impurity d, Mfcd00955655
Molecular Formula
C5H5NO3
Molecular Weight
127.10  g/mol
InChI Key
VQBXUKGMJCPBMF-UHFFFAOYSA-N
FDA UNII
BL2Q213Q2M

CAS 42831-50-5
1 2D Structure

CAS 42831-50-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-methyl-1,2-oxazole-4-carboxylic acid
2.1.2 InChI
InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)
2.1.3 InChI Key
VQBXUKGMJCPBMF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=NO1)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
BL2Q213Q2M
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 42831-50-5

2. 5-methyl-4-isoxazolecarboxylic Acid

3. 5-methyl-1,2-oxazole-4-carboxylic Acid

4. 4-isoxazolecarboxylic Acid, 5-methyl-

5. Leflunomide Impurity D

6. Mfcd00955655

7. Bl2q213q2m

8. Unii-bl2q213q2m

9. Leflunomide Impurity D [ep]

10. 5-methylisoxazole-4-carboxylic

11. 5-methylisoxazole-4-carboxylicacid

12. 5-methyl-4-isoxasolecarboxylic Acid

13. Ec 700-400-1

14. Schembl439222

15. Chembl1213609

16. Vqbxukgmjcpbmf-uhfffaoysa-

17. Dtxsid20195503

18. Albb-005390

19. Bcp30701

20. Leflunomide Impurity, 5-methylisoxazole-carboxylic Acid- [usp]

21. Str05924

22. Zinc1318759

23. 4-isoxazolecarboxylic Acid,5-methyl

24. Stk503383

25. 5-methyl-isoxazole-4-carboxylic Acid

26. 5-methylisoxazol-4-yl Carboxylic Acid

27. Akos001435060

28. Ac-8361

29. Cs-w011150

30. Ps-3713

31. Bp-10056

32. Sy003327

33. 5-methyl-1,2-oxazole -4-carboxylic Acid

34. 5-methylisoxazole-4-carboxylic Acid, 97%

35. Am20100131

36. Bb 0237695

37. Ft-0620664

38. Leflunomide Impurity D [ep Impurity]

39. M1740

40. En300-26675

41. 831m505

42. A826023

43. Q-100476

44. Q27274737

45. F2191-0120

46. Z271099562

47. 5-methylisoxazole-4-carboxylate;5-methylisoxazole-4-carboxylic Acid

48. 5-methyl-4-isoxazolecarboxylic Acid;5-methylisoxazole-4-carboxylic Acid

49. Leflunomide Impurity, 5-methylisoxazole-carboxylic Acid- [usp Impurity]

2.4 Create Date
2005-07-11
3 Chemical and Physical Properties
Molecular Weight 127.10 g/mol
Molecular Formula C5H5NO3
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass127.026943022 g/mol
Monoisotopic Mass127.026943022 g/mol
Topological Polar Surface Area63.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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