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    CAS-52605-52-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 52605-52-4, 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazine hydrochloride, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine monohydrochloride, Trazodone related compound f, Nefazodone related compound a, 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride
    Molecular Formula
    C13H19Cl3N2
    Molecular Weight
    309.7  g/mol
    InChI Key
    JVLRNANYLVRULL-UHFFFAOYSA-N
    FDA UNII
    2692F180CJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride
    2.1.2 InChI
    InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H
    2.1.3 InChI Key
    JVLRNANYLVRULL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    2692F180CJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 52605-52-4

    2. 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazine Hydrochloride

    3. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine Monohydrochloride

    4. Trazodone Related Compound F

    5. Nefazodone Related Compound A

    6. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine;hydrochloride

    7. 2692f180cj

    8. 1-(3-chloropropyl)-4-(3-chlorophenyl)piperazine Hydrochloride

    9. Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, Monohydrochloride

    10. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazinium Chloride

    11. 1-(3-chlorophenyl)-4-(3-chloropropyl) Piperazine Hydrochloride

    12. Unii-2692f180cj

    13. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine (ccp)

    14. Einecs 258-038-0

    15. Ec 258-038-0

    16. Dsstox_cid_31550

    17. Dsstox_rid_97435

    18. Dsstox_gsid_57761

    19. Schembl1254640

    20. Chembl3186498

    21. Dtxsid9057761

    22. Amy3600

    23. Tox21_113914

    24. Mfcd00067039

    25. Akos015897793

    26. Ac-7638

    27. Cs-w009317

    28. Ncgc00262916-01

    29. As-13192

    30. Bp-12834

    31. Cas-52605-52-4

    32. Db-018500

    33. C1608

    34. Ft-0605822

    35. Trazodone Related Compound F [usp-rs]

    36. Nefazodone Related Compound A [usp-rs]

    37. A824629

    38. Nefazodone Related Compound A [usp Impurity]

    39. Trazodone Related Compound F [usp Impurity]

    40. W-105809

    41. W-106421

    42. Q27254074

    43. 1-(3-chlorophenyl)-4-(3-chloropropyl) Piperazine Hcl

    44. 1-(3-chlorophenyl)-4-(3-chloro Propyl)piperazine Hydrochloride

    45. 1-(3-chlorophenyl)-4-(3-chloroproyl)piperazine Hydrochloride

    46. 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine Monohydrochloride, 97%

    47. Nefazodone Related Compound A, United States Pharmacopeia (usp) Reference Standard

    48. Piperazine, 1-(3-chlorophenyl)-4-(3-chloropropyl)-, Hydrochloride (1:1)

    49. Trazodone Related Compound F, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 309.7 g/mol
    Molecular Formula C13H19Cl3N2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass308.061382 g/mol
    Monoisotopic Mass308.061382 g/mol
    Topological Polar Surface Area6.5 Ų
    Heavy Atom Count18
    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 Count2