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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Phthalazin-1(2h)-one, 119-39-1, Phthalazone, Phthalazinone, Phthalazin-1-one, 2h-phthalazin-1-one

Molecular Formula

C₈H₆N₂O

Molecular Weight

146.15 g/mol

InChI Key

IJAPPYDYQCXOEF-UHFFFAOYSA-N

FDA UNII

463ZJB0EI2

1 2D Structure

Phthalazinone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2H-phthalazin-1-one

2.1.2 InChI

InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

2.1.3 InChI Key

IJAPPYDYQCXOEF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=NNC2=O

2.2 Other Identifiers

2.2.1 UNII

463ZJB0EI2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-hydroxyphthalazine

2.3.2 Depositor-Supplied Synonyms

1. Phthalazin-1(2h)-one

2. 119-39-1

3. Phthalazone

4. Phthalazinone

5. Phthalazin-1-one

6. 2h-phthalazin-1-one

7. 1-phthalazinol

8. Phthalazin-1-ol

9. 1-hydroxyphthalazine

10. 1(2h)phthalazinone

11. 1,2-dihydrophthalazin-1-one

12. 1-phthalazinone

13. 1-oxophthalazine

14. 62054-23-3

15. Mfcd00006892

16. 463zjb0ei2

17. Chembl124706

18. Chebi:34023

19. Nsc-10432

20. Nsc-52567

21. Wln: T66 Bvmnj

22. Ccris 4860

23. Hsdb 4310

24. Einecs 204-319-8

25. Nsc 10432

26. Unii-463zjb0ei2

27. Benzo[d]pyridazin-1(2h)one

28. (2h)-phthalazinone

29. Phthalazone, 99%

30. 1-(2h)-phthalazinone

31. Dsstox_cid_5903

32. Dsstox_rid_77965

33. Dsstox_gsid_25903

34. Schembl51553

35. Amy738

36. Dtxsid4025903

37. Ijappydyqcxoef-uhfffaoysa-

38. Act05270

39. Albb-028398

40. Bcp29580

41. Nsc10432

42. Nsc52567

43. Str06150

44. Tox21_200287

45. Bbl023000

46. Bdbm50106185

47. Stl356796

48. Zinc16890049

49. Akos000119448

50. Akos001019048

51. 1-phthalazinone [usp Impurity]

52. Ab03574

53. Cs-w018234

54. Ncgc00091321-01

55. Ncgc00091321-02

56. Ncgc00257841-01

57. Cas-119-39-1

58. Phthalazone Pound>>phthalazin-1(2h)-one

59. Sy026934

60. Db-001996

61. Eu-0033708

62. Ft-0631680

63. P1179

64. W-60386

65. W-108514

66. Q27115758

67. Z48957540

68. F0213-0013

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆N₂O
Molecular Weight	146.15 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	146.048012819 g/mol
Monoisotopic Mass	146.048012819 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	200
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

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Phthalazinone

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