138-60-3

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CHEMISTRY

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Chemistry

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Also known as: 4-hydroxypyridine-2,6-dicarboxylic acid, 138-60-3, 499-51-4, 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid, 4-oxo-1h-pyridine-2,6-dicarboxylic acid, Chelidamic acid hydrate

Molecular Formula

C₇H₅NO₅

Molecular Weight

183.12 g/mol

InChI Key

XTLJJHGQACAZMS-UHFFFAOYSA-N

FDA UNII

1A59BH8SXE

1 2D Structure

138-60-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxo-1H-pyridine-2,6-dicarboxylic acid

2.1.2 InChI

InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)

2.1.3 InChI Key

XTLJJHGQACAZMS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(NC(=CC1=O)C(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

1A59BH8SXE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4-hydroxypyridine-2,6-dicarboxylic Acid

2. 138-60-3

3. 499-51-4

4. 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic Acid

5. 4-oxo-1h-pyridine-2,6-dicarboxylic Acid

6. Chelidamic Acid Hydrate

7. 2,6-pyridinedicarboxylic Acid, 1,4-dihydro-4-oxo-

8. Helidaminic Acid

9. 4-hydroxy-2,6-pyridinedicarboxylic Acid

10. 1a59bh8sxe

11. Chembl252909

12. 1,4-dihydro-4-oxopyridine-2,6-dicarboxylic Acid

13. Nsc-3983

14. Mfcd00066478

15. 2,6-pyridinedicarboxylic Acid, 4-hydroxy-

16. 4-chloro-alpha,alpha-diphenyl-benzenemethanol; (p-chlorophenyl)diphenyl-methanol; 4-chloro-alpha,alpha-diphenylbenzenemethanol; 4-chlorophenyl)diphenylcarbinol; Nsc 20739

17. Nsc 3983

18. Einecs 205-335-8

19. Lopac-c-8011

20. Unii-1a59bh8sxe

21. Chelidamic Acid, Aldrichcpr

22. 1,4-dihydro-4-oxo-2,6-pyridinedicarboxylic Acid

23. 4-oxo-1,4-dihydro-2,6-pyridinedicarboxylic Acid

24. Lopac0_000298

25. Mls000042771

26. Schembl742928

27. 2, 1,4-dihydro-4-oxo-

28. Dtxsid00160451

29. Nsc3983

30. Hms2439a21

31. Hms3260l18

32. Amy13329

33. Tox21_500298

34. Bbl028110

35. Bdbm50229870

36. Stk793046

37. Stl259705

38. Pyridine, 2,6-dicarboxy-4-hydroxy-

39. Akos000279986

40. Akos003233475

41. 4-hydroxypyridine-2,6-dicarboxylicacid

42. Ccg-204393

43. Cs-w017065

44. Ds-1684

45. Hy-w016349

46. Lp00298

47. Sdccgsbi-0050286.p002

48. Ncgc00015270-01

49. Ncgc00015270-02

50. Ncgc00015270-03

51. Ncgc00015270-04

52. Ncgc00015270-05

53. Ncgc00093748-01

54. Ncgc00093748-02

55. Ncgc00260983-01

56. Bp-12395

57. Smr000036248

58. Sy246016

59. Db-012857

60. Db-082252

61. C0821

62. Cs-0166907

63. Eu-0100298

64. Ns00041610

65. En300-95632

66. A18191

67. C 8011

68. A827903

69. Ac-907/25014159

70. Sr-01000075782

71. 4-oxo-1,4-dihydro-2,6-pyridinedicarboxylic Acid #

72. J-400830

73. J-515530

74. Q2667856

75. Sr-01000075782-1

76. Z2900188067

77. Chelidamic Acid (4-hydroxypyridine-2,6-dicarboxylic Acid)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₅
Molecular Weight	183.12 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	104
Heavy Atom Count	13
Formal Charge	0
Complexity	320
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