CAS 98-97-5

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CHEMISTRY

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Also known as: 2-pyrazinecarboxylic acid, 98-97-5, Pyrazinoic acid, Pyrazinecarboxylic acid, Pyrazinic acid, Paradiazinecarboxylic acid

Molecular Formula

C₅H₄N₂O₂

Molecular Weight

124.10 g/mol

InChI Key

NIPZZXUFJPQHNH-UHFFFAOYSA-N

FDA UNII

2WB23298SP

Pyrazinic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

1 2D Structure

CAS 98-97-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyrazine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)

2.1.3 InChI Key

NIPZZXUFJPQHNH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CN=C(C=N1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

2WB23298SP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Pyrazinoate

2. Pyrazinoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 2-pyrazinecarboxylic Acid

2. 98-97-5

3. Pyrazinoic Acid

4. Pyrazinecarboxylic Acid

5. Pyrazinic Acid

6. Paradiazinecarboxylic Acid

7. Pyrazinemonocarboxylic Acid

8. 2-carboxypyrazine

9. 2-pyrazine Carboxylic Acid

10. 2-pyrazinoic Acid

11. Piazinecarboxylic Acid

12. Pyrazine-2-carboxylicacid

13. Pyrazinoate

14. Pyrazine Carboxylic Acid

15. Mfcd00006130

16. Nsc 13146

17. Chembl613

18. Mls000069596

19. Chebi:71311

20. 2wb23298sp

21. Nsc13146

22. Nsc-13146

23. Smr000059041

24. 2-pyrazinecarboxylicacid

25. Pyrazinoicacid

26. Pyrazoic Acid

27. Unii-2wb23298sp

28. 2-pyrazinic Acid

29. Vgl

30. Einecs 202-718-1

31. 2-pyrazinecarboxylic

32. Pyrazine-carboxylic Acid

33. Opera_id_935

34. Pyrazin-2-carboxylic Acid

35. Pyrazine 2-carboxylic Acid

36. 2- Carboxylic Acid Pyrazine

37. Schembl23757

38. Pyrazinoic Acid [mi]

39. Pyrazinecarboxylic Acid, 99%

40. Nipzzxufjpqhnh-uhfffaoysa-

41. Dtxsid30243367

42. Hms2234j12

43. Hms3371f05

44. Act01760

45. Cs-m0892

46. Nsc27192

47. Str06281

48. Zinc1081066

49. Bdbm50216541

50. Cx1040

51. Nsc-27192

52. Stk802305

53. Akos000119670

54. Ac-2442

55. Pb27363

56. Ps-3389

57. Bp-30070

58. Sy001166

59. Db-025265

60. Am20070429

61. Ft-0631518

62. P0940

63. C19915

64. Pyrazinecarboxylic Acid, Purum, >=98.0% (t)

65. Pyrazinamide Related Compound A [usp-rs]

66. Ab-131/40186434

67. Q-101891

68. Q7263414

69. F2191-0112

70. Z256708940

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₄N₂O₂
Molecular Weight	124.10 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	124.027277375 g/mol
Monoisotopic Mass	124.027277375 g/mol
Topological Polar Surface Area	63.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	116
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