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    CAS 302825-76-9 manufacturers and suppliers on PharmaCompass

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

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    Kikkoman Biochemifa Company advances global health and safety through precision-driven innovation in biotech and food testing.

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    Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

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    TransoPharm USA works in the Sourcing and Management of Active Pharmaceutical Ingredients.

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    Moehs Group, a reference company in the production of pharmaceutical active ingredients.

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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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