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    CAS 112559-81-6

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    CAS 112559-81-6
    Also known as: 112559-81-6, 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol, 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol, Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-, 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine
    Molecular Formula
    C16H17N3O3
    Molecular Weight
    299.32  g/mol
    InChI Key
    BNHYDULILNJFFY-UHFFFAOYSA-N
    1 2D Structure

    CAS 112559-81-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-(4-nitrophenyl)piperazin-1-yl]phenol
    2.1.2 InChI
    InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2
    2.1.3 InChI Key
    BNHYDULILNJFFY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 112559-81-6

    2. 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol

    3. 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol

    4. 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol

    5. Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-

    6. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine

    7. Schembl3891177

    8. Dtxsid40464167

    9. Bcp18700

    10. Mfcd08460988

    11. Zinc21982756

    12. Akos008568216

    13. 4-[4-(4-nitrophenyl)piperazino]phenol

    14. Ac-24285

    15. Ds-13491

    16. Cs-0130720

    17. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)piperazine

    18. 559n816

    19. A802601

    20. J-002792

    21. N-(4-hydroxyphenyl)-n'-(4-nitrophenyl)-piperazine

    22. N-(4-hydroxyphenyl)-n'-(4'-nitrophenyl)-piperazine

    23. 4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenol;4-(4-(4-nitrophenyl)-1-piperazinyl)phenol

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 299.32 g/mol
    Molecular Formula C16H17N3O3
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass299.12699141 g/mol
    Monoisotopic Mass299.12699141 g/mol
    Topological Polar Surface Area72.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity363
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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