CAS 87691-87-0

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1 Intermediates

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Chemistry

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Also known as: 87691-87-0, 3-(piperazin-1-yl)benzo[d]isothiazole, 3-piperazin-1-yl-benzo[d]isothiazole, 3-piperazin-1-yl-1,2-benzothiazole, Bitp, 1,2-benzisothiazole, 3-(1-piperazinyl)-

Molecular Formula

C₁₁H₁₃N₃S

Molecular Weight

219.31 g/mol

InChI Key

KRDOFMHJLWKXIU-UHFFFAOYSA-N

FDA UNII

59D8RAT1F9

1 2D Structure

CAS 87691-87-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-piperazin-1-yl-1,2-benzothiazole

2.1.2 InChI

InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

2.1.3 InChI Key

KRDOFMHJLWKXIU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1)C2=NSC3=CC=CC=C32

2.2 Other Identifiers

2.2.1 UNII

59D8RAT1F9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 87691-87-0

2. 3-(piperazin-1-yl)benzo[d]isothiazole

3. 3-piperazin-1-yl-benzo[d]isothiazole

4. 3-piperazin-1-yl-1,2-benzothiazole

5. Bitp

6. 1,2-benzisothiazole, 3-(1-piperazinyl)-

7. N-(3-benzisothiazolyl)piperazine

8. Mfcd04117970

9. 3-(piperazin-1-yl)-1,2-benzothiazole

10. 3-(1-piperazinyl)benzisothiazole

11. 3-piperazin-1-yl-1,2-benzisothiazole

12. 3-piperazin-1-yl-benzo(d)isothiazole

13. 3-(piperazin-1-yl)benzo(d)isothiazole

14. Chembl1154

15. Ziprasidone Related Compound A Free Base

16. Id-11614

17. Mj-14069

18. 59d8rat1f9

19. 3-piperazino-1,2-benzisothiazole

20. Id11614

21. 3-piperazin-1-ylbenzo[d]isothiazole

22. Unii-59d8rat1f9

23. 3-piperazinylbenzo[d]isothiazole

24. 3-piperazinyl-1,2-benzisothiazole

25. 4-(1,2-benzisothiazol-3-yl)-1-piperazine

26. Benzisothiazylpiperazine

27. Ziprasidone (m5)

28. Piperazinyl Benzoisothiazole

29. N-benzisothiazolylpiperazine

30. 3-piperazinyl-benzisothiazole

31. Schembl250876

32. Lurasidone Metabolite M1

33. N-(3benzoisothiazolyl)piperazine

34. 3-piperazin-1-yl-benzisothiazole

35. Dtxsid70236556

36. 3-piperazinyl-1,2-benzisothiazol

37. Chebi:191681

38. N-(3-benzoisothiazolyl)piperazine

39. N-(3-benzisothiazolyl) Piperazine

40. N-(3-benzisothiazolyl)-piperazine

41. 3-piperazinylbenzo [d] Isothiazole

42. Albb-008924

43. Bcp17556

44. Zinc2568290

45. Ziprasidone Hydrochloride Monohydrate Specified Impurity A [ep]

46. Bdbm50007695

47. Stk347701

48. Akos000301991

49. Ab20773

50. Ac-1868

51. Ccg-275122

52. Cs-w010470

53. Ds-1936

54. Gf-0131

55. 3-(1-piperazinyl)-i,2-benzisothiazole

56. 4-(1,2-benzisothiazol-3-yl)piperazine

57. N-(1,2-benzisothiazol-3-yl)piperazine

58. 1-(1,2-benzoisothiazol-3-yl)piperazine

59. 4-(1,2-benzisothiazole-3-yl)piperazine

60. 1-(1,2-benzisothiazol-3-yl) Piperazine

61. 4-(1,2-benzisothiazol-3-yl)-piperazine

62. Sy047003

63. 1-(1,2-benzoisothiazol- 3-yl)piperazine

64. Db-006229

65. Am20060794

66. Bb 0216394

67. Ft-0601156

68. Ft-0650663

69. P2064

70. 1-(1,2-benzisothiazol-3-yl)piperazine

71. Benzisothiazole-3-yl-piperazine (bitp)

72. 691p870

73. A1-00278

74. W-205602

75. Q27261694

76. F0001-2180

77. 3-(1-piperazinyl)-1,2-benzisothiazole, >=98% (hplc)

78. Ziprasidone Mesilate Trihydrate Impurity A [ep Impurity]

79. 3-(piperazin-1-yl)benzo[d]isothiazole;3-piperazinyl-1,2-benzisothiazole

80. Ziprasidone Hydrochloride Monohydrate Impurity A [ep Impurity]

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃N₃S
Molecular Weight	219.31 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	219.08301860 g/mol
Monoisotopic Mass	219.08301860 g/mol
Topological Polar Surface Area	56.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	218
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