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CAS 87691-87-0
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 Weight 219.31 g/mol
Molecular Formula C11H13N3S
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass219.08301860 g/mol
Monoisotopic Mass219.08301860 g/mol
Topological Polar Surface Area56.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity218
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

3-(1-Piperazinyl)-1,2-benzisothiazole is a known human metabolite of Perospirone and ziprasidone.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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87691-87-0
Established in 2003 by G. Chandra Mouliswar Reddy, Virupaksha strives to supply the highest quality produ...
Established in 2003 by G. Chandra Mouliswar Reddy, Virupaksha strives to supply the highest quality products to its customers. In less than two decades, the Hyderabad-headquartered company has expanded from a single manufacturing unit to four units employing over 900 employees. Virupaksha’s four manufacturing units are located at Kazipally, Pashamylaram, Humnabad and Gandhi Nagar. Its manufacturing facility is FDA-approved. It now has a large customer base of over 300 customers and a presence in more than 100 countries.
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Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Al...
Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Allchem Laboratories, it is an independent privately owned company.Name changed from Allchem Laboratories to Allchem Lifescience Pvt. Ltd in April-2017.We are Allchem Lifescience Pvt Ltd., a fully cGMP compliant pharmaceutical intermediates plant located in the outskirts of Vadodara, Gujarat, India. (Location :400 km north of Mumbai at Vadodara, Gujarat, INDIA).
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Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Al...
Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Allchem Laboratories, it is an independent privately owned company.Name changed from Allchem Laboratories to Allchem Lifescience Pvt. Ltd in April-2017.We are Allchem Lifescience Pvt Ltd., a fully cGMP compliant pharmaceutical intermediates plant located in the outskirts of Vadodara, Gujarat, India. (Location :400 km north of Mumbai at Vadodara, Gujarat, INDIA).
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87691-87-0
Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Al...
Established in 2003 with small pilot plant and came in to commercial production in 2013 in the name of Allchem Laboratories, it is an independent privately owned company.Name changed from Allchem Laboratories to Allchem Lifescience Pvt. Ltd in April-2017.We are Allchem Lifescience Pvt Ltd., a fully cGMP compliant pharmaceutical intermediates plant located in the outskirts of Vadodara, Gujarat, India. (Location :400 km north of Mumbai at Vadodara, Gujarat, INDIA).
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Integrin Life Sciences Pvt. Ltd. is one of the growing pharmaceutical API, advanced chemical intermediate...
Integrin Life Sciences Pvt. Ltd. is one of the growing pharmaceutical API, advanced chemical intermediates manufacturing companies in India. Our Plant is Located in Jaggaiahpet APIIC Industrial Estate, Krishna District, Near the National highway from Hyderabad to Vijayawada, from Hyderabad Airport to 200 km. Integrin is Managed by young entrepreneurs having vast experience in various fields like R & D, production, and marketing of active pharmaceutical ingredients. Integrin life sciences in multi Therapeutic SegmentsLike AntiUlcer, AntiPsychotics, Anti Histamines Anti Fungal and AntiDepressants.
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Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is est...
Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is established in 2009 and has an integrated focus from various disciplines including R&D, Quality Control, Quality Assurance, Environment, Human Resource, DRA, and Manufacturing teams. Louis Pharma has ISO 9001:2015 certification, Maintaining cGMP standards and meeting the current US DMF requirements.
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Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is est...
Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is established in 2009 and has an integrated focus from various disciplines including R&D, Quality Control, Quality Assurance, Environment, Human Resource, DRA, and Manufacturing teams. Louis Pharma has ISO 9001:2015 certification, Maintaining cGMP standards and meeting the current US DMF requirements.
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Royal pharma was started in 2007 – it’s a small scale Advanced Intermediates Manufacturing company. F...
Royal pharma was started in 2007 – it’s a small scale Advanced Intermediates Manufacturing company. Facilities are in accordance to GMP standards. Currently working with Indian Multinational companies and also with European countries. Its an ISO 9001:2000 certified company. Facilities are in accordance to GMP standards. Currently working with Indian Multinational companies and also with European countries. Facilities are in accordance to GMP standards.
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We introduce ourselves as manufacturer of Active Pharmaceutical Ingredients (API) and intermediates with ...
We introduce ourselves as manufacturer of Active Pharmaceutical Ingredients (API) and intermediates with a professional approach that is aimed at finest results. We have etched a respectable place in the industry with proven expertise in manufacturing a wide spectrum of products. Vijayasri today is one of the prominent manufacturers of Active Pharmaceutical Ingredients (API) and intermediates. Our excellent Performance in Contract manufacturing over the years has also earned us the status of a trustable name in the pharmaceutical industry.
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