CAS 87691-88-1

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71 Related Intermediates

Chemistry

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Also known as: 87691-88-1, 144010-02-6, 3-piperazinobenzisothiazole hydrochloride, 3-(piperazin-1-yl)benzo[d]isothiazole hydrochloride, 3-(1-piperazinyl)-1,2-benzisothiazole hydrochloride, 3-piperazin-1-yl-benzo[d]isothiazole hydrochloride

Molecular Formula

C₁₁H₁₄ClN₃S

Molecular Weight

255.77 g/mol

InChI Key

DOQLJTKEUIJSKK-UHFFFAOYSA-N

FDA UNII

OSY1987N5V

1 2D Structure

CAS 87691-88-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

DOQLJTKEUIJSKK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

OSY1987N5V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 87691-88-1

2. 144010-02-6

3. 3-piperazinobenzisothiazole Hydrochloride

4. 3-(piperazin-1-yl)benzo[d]isothiazole Hydrochloride

5. 3-(1-piperazinyl)-1,2-benzisothiazole Hydrochloride

6. 3-piperazin-1-yl-benzo[d]isothiazole Hydrochloride

7. 3-(piperazin-1-yl)benzo[d]isothiazole Xhydrochloride

8. Ziprasidone Related Compound A

9. 3-piperazin-1-yl-1,2-benzothiazole;hydrochloride

10. 3-(1-piperazinyl)-1,2-benzisothiazole Monohydrochloride

11. 3-(piperazin-1-yl)-1,2-benzothiazole Hydrochloride

12. 4-(1,2-benzisothiazol-3-yl)piperazine Hydrochloride

13. Osy1987n5v

14. Chembl1204336

15. 1,2-benzisothiazole, 3-(1-piperazinyl)-, Hydrochloride (1:1)

16. 3-piperazinobenzisothiazole

17. Mfcd00674131

18. 1,2-benzisothiazole, 3-(1-piperazinyl)-, Hydrochloride

19. 1,2-benzisothiazole, 3-(1-piperazinyl)-, Monohydrochloride

20. 3-piperazin-1-yl-1,2-benzisothiazole Hydrochloride

21. 3-(piperazin-1-yl)benzo[d]isothiazolexhydrochloride

22. Unii-osy1987n5v

23. Bitp Hcl

24. Ziprasidone Related Compound A Rs [usp]

25. 1,2-benzisothiazole,3-(1-piperazinyl)hcl

26. Ec 421-310-6

27. 3-piperazin-1-yl-1,2-benzothiazole Hydrochloride

28. 3-piperazin-1-yl-1,2-benzothiazole,hydrochloride

29. Mls000718830

30. 1-(1,2-benzisothiazol-3-yl)piperazine Hydrochloride

31. 3-piperazinobenzisothiazole Hcl

32. Schembl1737330

33. Dtxsid30236557

34. Act02169

35. Bcp13330

36. Bcp21339

37. Akos015849232

38. Ac-3233

39. Ds-1121

40. Sb14699

41. 3-piperazinyl-1,2-benzisothiazole, Hcl

42. Ac-26997

43. Smr000291098

44. Sy004864

45. Sy112272

46. Db-015196

47. Db-021567

48. Cs-0097776

49. Ft-0606283

50. Ft-0616361

51. 3-piperazin-1-yl-benzoisothiazole Hydrochloride

52. Ziprasidone Related Compound A [usp-rs]

53. 010p026

54. A808152

55. A862467

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

57. J-513071

58. 3-(1-piperazinyl)-1,2-benzoisothiazole Hydrochloride

59. 3-(piperazin-1-yl)-benzo(d)isothiazole Hydrochloride

60. Q27285821

61. Ziprasidone Related Compound A [usp Impurity]

62. 3-(piperazin-1-yl)benzo[d]isothiazole Monohydrochloride

63. 3-(1-piperazinyl)-1,2-benzisothiazole Hydrochloride (1:1)(ziprasidone Related Compound A)

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄ClN₃S
Molecular Weight	255.77 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	255.0596963 g/mol
Monoisotopic Mass	255.0596963 g/mol
Topological Polar Surface Area	56.4 Å²
Heavy Atom Count	16
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	2