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    CAS 106261-64-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 106261-64-7, 4-((4-methylpiperazin-1-yl)methyl)benzoyl chloride dihydrochloride, 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride, 4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride dihydrochloride, Mfcd11519983, 4-((4-methylpiperazin-1-yl)methyl)benzoyl chloride 2hcl
    Molecular Formula
    C13H19Cl3N2O
    Molecular Weight
    325.7  g/mol
    InChI Key
    DDKLQZDSVJKYLJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
    2.1.2 InChI
    InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H
    2.1.3 InChI Key
    DDKLQZDSVJKYLJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)Cl.Cl.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 106261-64-7

    2. 4-((4-methylpiperazin-1-yl)methyl)benzoyl Chloride Dihydrochloride

    3. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride;dihydrochloride

    4. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride Dihydrochloride

    5. Mfcd11519983

    6. 4-((4-methylpiperazin-1-yl)methyl)benzoyl Chloride 2hcl

    7. Benzoyl Chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, Dihydrochloride

    8. 4-(4-methylpiperazin-1-ylmethyl)benzoyl Chloride Dihydrochloride

    9. 4-[(4-methyl-1-piperazinyl)methyl]benzoyl Chloride Dihydrochloride

    10. Schembl529195

    11. Dtxsid10603844

    12. Amy22082

    13. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride,dihydrochloride

    14. 4-[(4-methylpiperazin-1-yl)methyl]benzoyl Chloride--hydrogen Chloride (1/2)

    15. Akos015909677

    16. Ac-23930

    17. As-39950

    18. Sy245383

    19. Ft-0658811

    20. 261m647

    21. A801429

    22. A851421

    23. A1-03413

    24. 4-(4-methylpiperazinylmethyl)benzoyl Chloride 2hcl

    25. 4-(4-methylpiperazinylmethyl)benzoyl-chloride Dihydrochloride

    26. 4-(4-methylpiperzin-1-ylmethyl)benzoyl Chloride Dihydrochloride

    27. 4-(4-methylpiperazin-1-yl-methyl)benzoyl Chloride Dihydrochloride

    28. 4-[(4-methyl-1-piperazinyl)methyl]benzoyl Chloride, Dihydrochloride

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 325.7 g/mol
    Molecular Formula C13H19Cl3N2O
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass324.056296 g/mol
    Monoisotopic Mass324.056296 g/mol
    Topological Polar Surface Area23.6 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity256
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3