CAS 42831-50-5

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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

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 Formula	C₅H₅NO₃
Molecular Weight	127.10 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	127.026943022 g/mol
Monoisotopic Mass	127.026943022 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	125
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	1