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    CAS 302825-76-9 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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    Jai Radhe Sales is your partner for all your sourcing needs.

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    xyz-pharma-m-2024-10-07

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    Egis is a Hungarian generic pharma company with 110 years history. Our activities incorporate all areas of the pharma value chain.

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    Biophore is a research-driven global pharmaceutical company focused on niche APIs for the generic industry.

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    xyz-pharma-m-2024-10-07

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    Chemistry

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    Also known as: Dtxsid80858561
    Molecular Formula
    C24H32N2O4
    Molecular Weight
    412.5  g/mol
    InChI Key
    VNKDXBXOHWCAIP-PIUSWTIESA-N
    CAS 302825-76-9
    1 2D Structure

    CAS 302825-76-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid;(1S)-1-phenylethanamine
    2.1.2 InChI
    InChI=1S/C16H21NO4.C8H11N/c1-11(2)16(10-17,8-7-15(18)19)12-5-6-13(20-3)14(9-12)21-4;1-7(9)8-5-3-2-4-6-8/h5-6,9,11H,7-8H2,1-4H3,(H,18,19);2-7H,9H2,1H3/t16-;7-/m00/s1
    2.1.3 InChI Key
    VNKDXBXOHWCAIP-PIUSWTIESA-N
    2.1.4 Canonical SMILES
    CC(C)C(CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC.CC(C1=CC=CC=C1)N
    2.1.5 Isomeric SMILES
    C[C@@H](C1=CC=CC=C1)N.CC(C)[C@](CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid80858561

    2.3 Create Date
    2013-11-01
    3 Chemical and Physical Properties
    Molecular Weight 412.5 g/mol
    Molecular Formula C24H32N2O4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass412.23620751 g/mol
    Monoisotopic Mass412.23620751 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity475
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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