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    Technical details about CAS 87691-87-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 87691-87-0

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    2D Structure
    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

    2D Structure

    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