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    CAS 106261-49-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 106261-49-8, 4-((4-methylpiperazin-1-yl)methyl)benzoic acid dihydrochloride, 4-(4-methylpiperazinomethyl)benzoic acid dihydrochloride, 4-[(4-methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride, Dj6e7rg2d9, 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
    Molecular Formula
    C13H20Cl2N2O2
    Molecular Weight
    307.21  g/mol
    InChI Key
    ISHROKOWRJDOSN-UHFFFAOYSA-N
    FDA UNII
    DJ6E7RG2D9
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
    2.1.2 InChI
    InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
    2.1.3 InChI Key
    ISHROKOWRJDOSN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O.Cl.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    DJ6E7RG2D9
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 106261-49-8

    2. 4-((4-methylpiperazin-1-yl)methyl)benzoic Acid Dihydrochloride

    3. 4-(4-methylpiperazinomethyl)benzoic Acid Dihydrochloride

    4. 4-[(4-methyl-1-piperazinyl)methyl]benzoic Acid Dihydrochloride

    5. Dj6e7rg2d9

    6. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid;dihydrochloride

    7. Mfcd07772867

    8. Benzoic Acid, 4-[(4-methyl-1-piperazinyl)methyl]-, Dihydrochloride

    9. 4-(4-methylpiperazinomethyl)benzoic Acid, Dihydrochloride

    10. 4-[(4-methyl-1-piperazinyl)methyl]-, Hydrochloride (1:2)

    11. 4-((4-methyl-1-piperazinyl)methyl)benzoic Acid Dihydrochloride

    12. Benzoic Acid, 4-((4-methyl-1-piperazinyl)methyl)-, Dihydrochloride

    13. Benzoic Acid, 4-((4-methyl-1-piperazinyl)methyl)-, Hydrochloride (1:2)

    14. Unii-dj6e7rg2d9

    15. Ec 600-728-4

    16. Schembl846616

    17. Dtxsid00438349

    18. 4-((4-methyl-1-piperazinyl)methyl)-benzoic Acid Dihydrochloride

    19. 4-(4-methyl-piperazin-1-ylmethyl)-benzoic Acid Dihydrochloride

    20. Act04892

    21. Akos008030888

    22. Ac-2149

    23. Ac-6913

    24. Cs-w012082

    25. Gs-4344

    26. Sb14847

    27. 112gi009

    28. Sy007706

    29. Db-011262

    30. Am20061169

    31. Ft-0650480

    32. M2110

    33. En300-43900

    34. 61m498

    35. A801404

    36. 4-((4-methyl-1-piperaziny)methyl)benzoic Acid 2hcl

    37. 4-(4-methyl-piperazinomethyl)benzoic Acid Dihydrochloride

    38. 4-(4-methylpiperzin-1-ylmethyl)benzoic Acid Dihydrochloride

    39. 4-(4-methylpiperazin-1-ylmethyl) Benzoic Acid Dihydrochloride

    40. 4-(4-methylpiperazin-1-ylmethyl)benzoic Acid Dihydrochloride

    41. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid 2hcl

    42. 4-[(4-methylpiperazin-1-yl)methyl]benzoicaciddihydrochloride

    43. Dihydrochloride 4-(4-methyl-piperazin-1-ylmethyl)-benzoic Acid

    44. 4-((4-methylpiperazinyl)methyl)benzoic Acid Dihydrochloride

    45. 4-[(4-methyl-1-piperazinyl)-methyl]-benzoic Acid Dihydrochloride

    46. 4-[(4-methylpiperazin-1-yl) Methyl]benzoic Acid Dihydrochloride

    47. 4-[(4-methylpiperazin-1-yl)methyl]-benzoic Acid Dihydrochloride

    48. 4-[(4-methylpiperazin-1-yl)methyl]benzoic Acid Hydrate Dihydrochloride

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 307.21 g/mol
    Molecular Formula C13H20Cl2N2O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass306.0901833 g/mol
    Monoisotopic Mass306.0901833 g/mol
    Topological Polar Surface Area43.8 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity254
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3