CAS 5521-55-1

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2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 5521-55-1, 5-methyl-2-pyrazinecarboxylic acid, 2-methylpyrazine-5-carboxylic acid, Pyrazinecarboxylic acid, 5-methyl-, 5-methyl-pyrazine-2-carboxylic acid, Unii-b861rs5nhi

Molecular Formula

C₆H₆N₂O₂

Molecular Weight

138.12 g/mol

InChI Key

RBYJWCRKFLGNDB-UHFFFAOYSA-N

FDA UNII

B861RS5NHI

1 2D Structure

CAS 5521-55-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methylpyrazine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)

2.1.3 InChI Key

RBYJWCRKFLGNDB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C=N1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

B861RS5NHI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5521-55-1

2. 5-methyl-2-pyrazinecarboxylic Acid

3. 2-methylpyrazine-5-carboxylic Acid

4. Pyrazinecarboxylic Acid, 5-methyl-

5. 5-methyl-pyrazine-2-carboxylic Acid

6. Unii-b861rs5nhi

7. Mfcd00068241

8. 5-methyl Pyrazine-2-carboxylic Acid

9. B861rs5nhi

10. 5-methylpyrazinecarboxylic Acid

11. 2-carboxy-5-methylpyrazine

12. Ec 413-260-9

13. 2-methyl-5-pyrazinoic Acid

14. Schembl89539

15. Ampz0023

16. Chembl126651

17. Rbyjwcrkflgndb-uhfffaoysa-

18. 5-methyl Pyrazine Carboxylic Acid

19. Dtxsid10203707

20. 5-methylpyrazine-2-carboxylicacid

21. Bdbm236555

22. 5-methylpyrazine 2-carboxylic Acid

23. 6-methyl-3-pyrazinecarboxylic Acid

24. Paritaprevir Metabolite M13

25. 5-methyl-2-pyrazinoic Acid

26. Bcp04707

27. Zinc1320164

28. 2-methyl-5-pyrazine Carboxylic Acid

29. 5-methyl-2-pyrazine Carboxylic Acid

30. Ac-623

31. 2-pyrazinecarboxylic Acid, 5-methyl-

32. 5-methyl-2-pyrazinecarboxylic Acid #

33. Akos000119524

34. Pb12995

35. Ps-4584

36. 5-methylpyrazine Carboxylic Acid

37. Ncgc00167497-02

38. Ncgc00167497-03

39. Sy003142

40. 2-methylpyrazine-5-carboxylic Acid, 98%

41. 5-methyl-2-pyrazinecarboxylic Acid, 98%

42. Db-025268

43. Am20070362

44. Cs-0007012

45. Ft-0613075

46. M1003

47. Ab01330432-02

48. 521m551

49. Sr-01000944796

50. J-522629

51. Q-103327

52. Sr-01000944796-1

53. Q27274494

54. F2191-0074

55. Z262221804

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₆N₂O₂
Molecular Weight	138.12 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	138.042927438 g/mol
Monoisotopic Mass	138.042927438 g/mol
Topological Polar Surface Area	63.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	138
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