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    Technical details about CAS 1107606-68-7, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1107606-68-7

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    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as:
    Molecular Formula
    C25H28N2O3
    Molecular Weight
    404.5  g/mol
    InChI Key
    HRFKRNVQQYEEAH-NRFANRHFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
    2.1.2 InChI
    InChI=1S/C25H28N2O3/c1-4-11-21(18-12-7-6-8-13-18)27-23(28)16-30-25(29)24-17(3)20(5-2)26-22-15-10-9-14-19(22)24/h6-10,12-15,21H,4-5,11,16H2,1-3H3,(H,27,28)/t21-/m0/s1
    2.1.3 InChI Key
    HRFKRNVQQYEEAH-NRFANRHFSA-N
    2.1.4 Canonical SMILES
    CCCC(C1=CC=CC=C1)NC(=O)COC(=O)C2=C(C(=NC3=CC=CC=C32)CC)C
    2.1.5 Isomeric SMILES
    CCC[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)C2=C(C(=NC3=CC=CC=C32)CC)C
    2.2 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 404.5 g/mol
    Molecular Formula C25H28N2O3
    XLogP35.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area68.3
    Heavy Atom Count30
    Formal Charge0
    Complexity561
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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