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    CAS 886230-75-7

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    CAS 886230-75-7
    Also known as: 886230-75-7, (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole, Axitinib intermediate 2, Schembl4065872, Schembl4065875, Amy7044
    Molecular Formula
    C19H18N4O3
    Molecular Weight
    350.4  g/mol
    InChI Key
    BKXMYFOISYYOLE-JXMROGBWSA-N
    1 2D Structure

    CAS 886230-75-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
    2.1.2 InChI
    InChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+
    2.1.3 InChI Key
    BKXMYFOISYYOLE-JXMROGBWSA-N
    2.1.4 Canonical SMILES
    C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)C=CC4=CC=CC=N4
    2.1.5 Isomeric SMILES
    C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)/C=C/C4=CC=CC=N4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 886230-75-7

    2. (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

    3. Axitinib Intermediate 2

    4. Schembl4065872

    5. Schembl4065875

    6. Amy7044

    7. Dtxsid501134013

    8. Akos016010719

    9. Ac-26790

    10. 230n757

    11. A854961

    12. 6-nitro-1-(oxan-2-yl)-3-[(e)-2-pyridin-2-ylethenyl]indazole

    13. 6-nitro-3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 350.4 g/mol
    Molecular Formula C19H18N4O3
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass350.13789045 g/mol
    Monoisotopic Mass350.13789045 g/mol
    Topological Polar Surface Area85.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity523
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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