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    [ CAS No. 364-74-9 ] {[proInfo.proName]}

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    Cat. No.: {[proInfo.prAm]}
    Chemical Structure| 364-74-9
    Chemical Structure| 364-74-9
    Structure of 364-74-9 * Storage: {[proInfo.prStorage]}

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    Product Details of [ 364-74-9 ]

    CAS No. :364-74-9 MDL No. :MFCD00007054
    Formula : C6H3F2NO2 Boiling Point : -
    Linear Structure Formula :- InChI Key :XNJAYQHWXYJBBD-UHFFFAOYSA-N
    M.W : 159.09 Pubchem ID :67767
    Synonyms :

    Calculated chemistry of [ 364-74-9 ]      Expand+

    Physicochemical Properties

    Num. heavy atoms : 11
    Num. arom. heavy atoms : 6
    Fraction Csp3 : 0.0
    Num. rotatable bonds : 1
    Num. H-bond acceptors : 4.0
    Num. H-bond donors : 0.0
    Molar Refractivity : 35.18
    TPSA : 45.82 ?2

    Pharmacokinetics

    GI absorption : High
    BBB permeant : Yes
    P-gp substrate : No
    CYP1A2 inhibitor : No
    CYP2C19 inhibitor : No
    CYP2C9 inhibitor : No
    CYP2D6 inhibitor : No
    CYP3A4 inhibitor : No
    Log Kp (skin permeation) : -5.95 cm/s

    Lipophilicity

    Log Po/w (iLOGP) : 1.46
    Log Po/w (XLOGP3) : 1.86
    Log Po/w (WLOGP) : 2.71
    Log Po/w (MLOGP) : 1.73
    Log Po/w (SILICOS-IT) : 0.55
    Consensus Log Po/w : 1.66

    Druglikeness

    Lipinski : 0.0
    Ghose : None
    Veber : 0.0
    Egan : 0.0
    Muegge : 1.0
    Bioavailability Score : 0.55

    Water Solubility

    Log S (ESOL) : -2.34
    Solubility : 0.734 mg/ml ; 0.00462 mol/l
    Class : Soluble
    Log S (Ali) : -2.44
    Solubility : 0.573 mg/ml ; 0.0036 mol/l
    Class : Soluble
    Log S (SILICOS-IT) : -2.33
    Solubility : 0.753 mg/ml ; 0.00473 mol/l
    Class : Soluble

    Medicinal Chemistry

    PAINS : 0.0 alert
    Brenk : 2.0 alert
    Leadlikeness : 1.0
    Synthetic accessibility : 1.78

    Safety of [ 364-74-9 ]

    Signal Word:Warning Class:N/A
    Precautionary Statements:P261-P305+P351+P338 UN#:N/A
    Hazard Statements:H315-H319-H335 Packing Group:N/A
    GHS Pictogram:

    Application In Synthesis of [ 364-74-9 ]

    * 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 [ 364-74-9 ]

    [ 364-74-9 ] Synthesis Path-Downstream   1~10

    • 1
    • [ 21230-43-3 ]
    • [ 364-74-9 ]
    • [ 79291-38-6 ]
    • 2
    • [ 364-74-9 ]
    • [ 112734-22-2 ]
    • [ 144727-99-1 ]
    • 4
    • [ 4138-26-5 ]
    • [ 364-74-9 ]
    • [ 648917-77-5 ]
    • 5
    • [ 7583-53-1 ]
    • [ 364-74-9 ]
    • [ 457099-05-7 ]
    YieldReaction ConditionsOperation in experiment
    1-[5-Fluoro-2-(1-methyl-piperidin-3-ylmethoxy)-phenyl]-3-(5-methyl-pyrazin-2-yl)-urea Steps 1-2: According to procedure for compound 300, using 1,4-difluoro-2-nitrobenzene and 1-methyl-3-hydroxymethyl piperidine.
    • 6
    • [ 364-74-9 ]
    • [ 155559-81-2 ]
    YieldReaction ConditionsOperation in experiment
    (ii) 2-Mercapto-5-fluorobenzthiazole yellow solid mp 125 C. (dec) (from 1,4-difluoro-2-nitrobenzene)
    • 7
    • [ 21230-43-3 ]
    • ice-brine [ No CAS ]
    • [ 364-74-9 ]
    • [ 79291-38-6 ]
    YieldReaction ConditionsOperation in experiment
    With hydrogenchloride; In tetrahydrofuran; hexane; EXAMPLE 1 Ethyl 3-(4-fluoro-2-nitroanilino)-1-methylpyrazole-4-carboxylate A solution of <strong>[21230-43-3]ethyl 3-amino-1-methylpyrazole-4-carboxylate</strong> (Helv. Chim. Acta (1959) 42 349) (17 g) in dry tetrahydrofuran (250 ml) was stirred under nitrogen at -10 C. n-Butyl lithium (75 ml of 1.84 molar solution in hexane) was added at -10 to -15 C. The mixture was stirred at -15 C. for 10 minutes and a solution of 2,5-difluoronitrobenzene (16 g) in dry tetrahydrofuran (50 ml) was added at -15 to -10 C. The solution was warmed at room temperature and stirred for 1 hour. The ink-blue solution was poured into 500 ml of a 1:1 mixture of hydrochloric acid (2 M) and ice-brine, extracted with chloroform (3*250 ml), washed with water (2*250 ml), dried with magnesium sulphate and evaporated to dryness. The brick-red residue was crystallized from ethanol (800 ml) to give the title compound having a m.p. of 162 C. The following compounds were similarly prepared using the above process.
    • 8
    • [ 7311-95-7 ]
    • [ 364-74-9 ]
    • ethyl 2-(4-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate [ No CAS ]
    YieldReaction ConditionsOperation in experiment
    STARTING MATERIAL SYNTHESIS EXAMPLE 8 In the same manner as in Starting Material Synthesis Example 4 and using <strong>[7311-95-7]ethyl 2-aminobenzo[b]thiophene-3-carboxylate</strong>, 2,5-difluoronitrobenzene and dimethyl sulfoxide, ethyl 2-(4-fluoro-2-nitroanilino)benzo[b]thiophene-3-carboxylate is obtained.
    • 9
    • [ 40263-57-8 ]
    • [ 364-74-9 ]
    • C11H6FIN2O3 [ No CAS ]
    • 10
    • [ 364-74-9 ]
    • [ 51498-33-0 ]
    • C15H19FN2O4 [ No CAS ]
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