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    CAS 1042398-26-4 manufacturers and suppliers on PharmaCompass

    Granules India Limited has high volume world-class facilities for APIs, PFIs, & FDFs, serving customers in over 80 countries.

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    BUILDING BLOCK

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    Chemistry

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    Also known as: Schembl15164035
    Molecular Formula
    C16H19F2IO3
    Molecular Weight
    424.22  g/mol
    InChI Key
    UAPWKMHARJRASG-BDJLRTHQSA-N
    CAS 1042398-26-4
    1 2D Structure

    CAS 1042398-26-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,5S)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolan-3-yl]methyl 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C16H19F2IO3/c1-10(2)15(20)21-7-11-6-16(9-19,22-8-11)13-4-3-12(17)5-14(13)18/h3-5,10-11H,6-9H2,1-2H3/t11-,16-/m1/s1
    2.1.3 InChI Key
    UAPWKMHARJRASG-BDJLRTHQSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=O)OCC1CC(OC1)(CI)C2=C(C=C(C=C2)F)F
    2.1.5 Isomeric SMILES
    CC(C)C(=O)OC[C@H]1C[C@@](OC1)(CI)C2=C(C=C(C=C2)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl15164035

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 424.22 g/mol
    Molecular Formula C16H19F2IO3
    XLogP34.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass424.03470 g/mol
    Monoisotopic Mass424.03470 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity394
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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