99-32-1

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Also known as: 99-32-1, 4-oxo-4h-pyran-2,6-dicarboxylic acid, Jervaic acid, Jervasic acid, Jerva acid, Compound xi*

Molecular Formula

C₇H₄O₆

Molecular Weight

184.10 g/mol

InChI Key

PBAYDYUZOSNJGU-UHFFFAOYSA-N

FDA UNII

T33U4W5K6O

1 2D Structure

99-32-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-oxopyran-2,6-dicarboxylic acid

2.1.2 InChI

InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)

2.1.3 InChI Key

PBAYDYUZOSNJGU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(OC(=CC1=O)C(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

T33U4W5K6O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 99-32-1

2. 4-oxo-4h-pyran-2,6-dicarboxylic Acid

3. Jervaic Acid

4. Jervasic Acid

5. Jerva Acid

6. Compound Xi*

7. 4-oxopyran-2,6-dicarboxylic Acid

8. 4h-pyran-2,6-dicarboxylic Acid, 4-oxo-

9. 2,6-dicarboxyl-4-pyrone

10. Nsc 3979

11. Compound Xi* (cherry And Hageman)

12. 4-oxo-1,4-pyran-2,6-dicarboxylic Acid

13. Gamma-pyrone-2,6-dicarboxylic Acid

14. Einecs 202-749-0

15. Unii-t33u4w5k6o

16. Brn 0163607

17. T33u4w5k6o

18. Ai3-19253

19. Nsc-3979

20. Mfcd00006577

21. .gamma.-pyrone-2,6-dicarboxylic Acid

22. Dtxsid30243928

23. Nsc3979

24. 5-18-08-00646 (beilstein Handbook Reference)

25. C7h4o6

26. Chelidonsaure

27. 4-oxo-4h-pyran-2,6-dicarboxylicacid

28. Chelidonic Acid, 98%

29. 2,6-dicarboxy-4-pyrone

30. 4h-pyran-2, 4-oxo-

31. Timtec1_001281

32. Schembl70569

33. Chelidonic Acid [mi]

34. 4-oxo-1,6-dicarboxylic Acid

35. Wln: T6o Dvj Bvq Fvq

36. Chebi:3586

37. Chelidonic Acid (not Validated)

38. Pbaydyuzosnjgu-uhfffaoysa-

39. Dtxcid60166419

40. Hms1537k05

41. Hms3886k12

42. 4-oxo-pyran-2,6-dicarboxylic Acid

43. Amy36600

44. Chelidonic Acid, Analytical Standard

45. Bbl037230

46. C0955

47. S5579

48. Stk735535

49. Akos003368630

50. Ccg-266462

51. Cs-w022229

52. Ds-1596

53. Hy-w041489

54. Ncgc00174597-01

55. Bp-12076

56. Sy031174

57. Db-032002

58. Ns00041234

59. En300-82795

60. A19372

61. C08476

62. 4-oxo-4h-pyran-2 Pound Not6-dicarboxylic Acid

63. Ar-360/40172582

64. Q908483

65. Chelidonic Acid, Purum, Anhydrous, >=98.0% (t)

66. Z1238543360

67. Hld

68. Inchi=1/c7h4o6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2h,(h,9,10)(h,11,12)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄O₆
Molecular Weight	184.10 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	13
Formal Charge	0
Complexity	316
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