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    [ CAS No. 31277-98-2 ] {[proInfo.proName]}

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    Cat. No.: {[proInfo.prAm]}
    Chemical Structure| 31277-98-2
    Chemical Structure| 31277-98-2
    Structure of 31277-98-2 * Storage: {[proInfo.prStorage]}

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    Quality Control of [ 31277-98-2 ]

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    Product Details of [ 31277-98-2 ]

    CAS No. :31277-98-2 MDL No. :MFCD00009880
    Formula : C52H48P4Pd Boiling Point : -
    Linear Structure Formula :Pd(P(C6H5)2C2H4P(C6H5)2)2 InChI Key :FAFGMAGIYHHRKN-UHFFFAOYSA-N
    M.W : 903.25 Pubchem ID :2724231
    Synonyms :

    Calculated chemistry of [ 31277-98-2 ]      Expand+

    Physicochemical Properties

    Num. heavy atoms : 57
    Num. arom. heavy atoms : 48
    Fraction Csp3 : 0.08
    Num. rotatable bonds : 8
    Num. H-bond acceptors : 0.0
    Num. H-bond donors : 0.0
    Molar Refractivity : 255.52
    TPSA : 54.36 ?2

    Pharmacokinetics

    GI absorption : Low
    BBB permeant : No
    P-gp substrate : Yes
    CYP1A2 inhibitor : No
    CYP2C19 inhibitor : No
    CYP2C9 inhibitor : No
    CYP2D6 inhibitor : No
    CYP3A4 inhibitor : No
    Log Kp (skin permeation) : -3.47 cm/s

    Lipophilicity

    Log Po/w (iLOGP) : 0.0
    Log Po/w (XLOGP3) : 11.75
    Log Po/w (WLOGP) : 10.5
    Log Po/w (MLOGP) : 10.04
    Log Po/w (SILICOS-IT) : 10.22
    Consensus Log Po/w : 8.5

    Druglikeness

    Lipinski : 2.0
    Ghose : None
    Veber : 0.0
    Egan : 1.0
    Muegge : 3.0
    Bioavailability Score : 0.17

    Water Solubility

    Log S (ESOL) : -12.94
    Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
    Class : Insoluble
    Log S (Ali) : -12.89
    Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
    Class : Insoluble
    Log S (SILICOS-IT) : -21.18
    Solubility : 5.95e-19 mg/ml ; 6.59e-22 mol/l
    Class : Insoluble

    Medicinal Chemistry

    PAINS : 0.0 alert
    Brenk : 1.0 alert
    Leadlikeness : 3.0
    Synthetic accessibility : 8.49

    Safety of [ 31277-98-2 ]

    Signal Word:Warning Class:N/A
    Precautionary Statements:P280 UN#:N/A
    Hazard Statements:H302+H312+H332 Packing Group:N/A
    GHS Pictogram:

    Application In Synthesis of [ 31277-98-2 ]

    * All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

    • Downstream synthetic route of [ 31277-98-2 ]
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