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[ CAS No. 203395-59-9 ] {[proInfo.proName]}

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Chemical Structure| 203395-59-9
Chemical Structure| 203395-59-9
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Product Details of [ 203395-59-9 ]

CAS No. :203395-59-9 MDL No. :MFCD09753615
Formula : C13H14BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MBOHAVAGDOGRBS-UHFFFAOYSA-N
M.W : 296.16 Pubchem ID :10756315
Synonyms :

Calculated chemistry of [ 203395-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.35
TPSA : 42.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0868 mg/ml ; 0.000293 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.142 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.81
Solubility : 0.000459 mg/ml ; 0.00000155 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 203395-59-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 203395-59-9 ]

* 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 [ 203395-59-9 ]

[ 203395-59-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 129722-34-5 ]
  • [ 203395-59-9 ]
YieldReaction ConditionsOperation in experiment
98.99% With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In tetrahydrofuran; at 20℃; for 12h;Inert atmosphere; To a 500 mL two-neck round-bottom flask fitted with a magneticstir bar and argon inlet was charged <strong>[129722-34-5]7-[4-bromobutoxy]-3,4-dihydro-2(1H)-quinolinone</strong> 5b (10 g, 0.033 mol) in THF(200 mL). To the aforementioned mixture 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (30.4 g, 0.13 mol) was added and the contents were stirred at rt until the completion of the reaction.Upon the consumption of starting material (as indicatedby TLC), THF was evaporated under reduced pressure. Theresidual product obtained was washed with water (200 mL)and extracted with ethyl acetate (3 × 100 mL). The organiclayer was washed with brine, dried over anhydrous Na2SO4,and concentrated under reduced pressure to furnish the crudeproduct. The crude product was purified by column chromatographyusing Ethyl acetate and n-Hexane as solventsystem to afford the title compound 8b.Yield: 98.99% (9.8 g);1H NMR (400 MHz, DMSO-d6) delta 11.57 (s, 1H), 7.77 (d,J = 9.4 Hz, 1H), 7.53 (d, J = 9.4 Hz, 1H), 6.83-6.69 (m,2H), 6.27 (d, J = 9.6 Hz, 1H), 4.02 (t, J = 6.1 Hz, 2H), 3.59(t, J = 6.6 Hz, 2H), 2.03-1.89 (m, 2H), 1.89-1.74 (m, 2H);13C NMR (100 MHz, DMSO-d6): delta 162.67, 160.72, 141.05,140.44, 129.69, 118.97, 113.77, 111.19, 99.05, 67.28, 35.26,29.46, 27.74; ESI (MS): 296 [M+H]+; HPLC purity: 99.26%[RT: 11.545 min; UV detection at 210 nm; Column: X BridgeC-18, 150 × 4.6 mm, 5 mum particle size; Mobile phase: A)0.1% TFA in water, B) Acetonitrile; T/%B: 0/10, 3/10, 15/95,23/95, 25/10, 30/10; Flowrate: 1.0 mL/min;Diluent:Acetonitrile:Water (80:20)]. 1H NMR spectral data of 8b was foundto be consistent with the values reported in Ref. 16.
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