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[ CAS No. 206257-39-8 ] {[proInfo.proName]}

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Chemical Structure| 206257-39-8
Chemical Structure| 206257-39-8
Structure of 206257-39-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 206257-39-8 ]

CAS No. :206257-39-8 MDL No. :MFCD00173367
Formula : C12H9BrClNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YGMLKBFPHVLHGT-UHFFFAOYSA-N
M.W : 314.56 Pubchem ID :2764138
Synonyms :

Calculated chemistry of [ 206257-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.54
TPSA : 39.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.73
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0132 mg/ml ; 0.0000419 mol/l
Class : Moderately soluble
Log S (Ali) : -4.24
Solubility : 0.0179 mg/ml ; 0.0000569 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.63
Solubility : 0.000734 mg/ml ; 0.00000233 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 206257-39-8 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 206257-39-8 ]

* 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 [ 206257-39-8 ]

[ 206257-39-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 122794-99-4 ]
  • [ 206257-39-8 ]
YieldReaction ConditionsOperation in experiment
93.8% With trichlorophosphate; for 1h;Reflux; Compound 2 (19.4g, 0.O6mol) was suspended in POC13 (45m1) and heated at reflux for 1 hour. The excess solvent was evaporated under reduced pressure and the deep brown residue was taken up in dichloromethane (1 50m1) and washed sequentially by water (1 OOml), saturated sodium bicarbonate (lOOml), and brine (lOOml). The organic phase was dried over sodium sulfate, the solid was filtered off and the filtrate was concentrated to give ethyl 6-bromo-4-chloroquinoline-3-carboxylate (compound 3, 17.67g, 93.8%) as a yellowish solid.
93.8% With trichlorophosphate; for 1h;Reflux; Compound 2 (19.4g, 0.06mol) was suspended in POCI3 (45ml) and heated at reflux for 1 hour. The excess solvent was evaporated under reduced pressure, the deep brown residue was taken up in dichloromethane (150ml) and washed sequentially by water (100ml), saturated sodium bicarbonate (100ml), and brine (100ml). The organic phase was dried over sodium sulfate, the solid was filtered off and the filtrate was concentrated to give ethyl 6-bromo-4-chloroquinoline-3- carboxylate (compound 3, 17.67g, 93.8%) as a yellowish solid.
88.49% With trichlorophosphate; at 0 - 110℃; for 3h; ethyl 6- bromo-4-oxo-1H-quinoline-3-carboxylate (1.5 g, 5.07 mmol, 1.0 eq) was added into POCl3 (15 mL) at 0 C, then stirred for 3 h at 110 C. LCMS showed ~2% starting material was remained. The mixture was cooled to room temperature, concentrated in vacuo to remove excess solvents. The residual was added dropwise into a mixture of ice-water (10 mL) and ethyl acetate (10 mL), separated, extracted with ethyl acetate (10 mL×2). The combined organic layers were washed with 10% NaHCO3, concentrated in vacuo. ethyl 6-bromo-4-chloro-quinoline-3-carboxylate (1.41 g, 4.48 mmol, 88.49% yield) was obtained as a off-white solid. 1H NMR (400MHz, CHLOROFORM-d) d = 9.20 (s, 1H), 8.56 (d, J=2.0 Hz, 1H), 8.03 (d, J=8.8 Hz, 1H), 7.91 (dd, J=2.1, 8.9 Hz, 1H), 4.51 (q, J=7.1 Hz, 2H), 1.47 (t, J=7.1 Hz, 3H).
With thionyl chloride; for 17h;Reflux; General procedure: The quinolone derivatives 1 were prepared by treating the appropriate aniline (100 mmol) with diethyl ethoxymethylenemalonate (100 mmol) under reflux in ethanol (5 mL) for 2-10 h to obtain the enamine derivatives that were then cyclized in refluxing diphenyl ether for 30 min-6 h [29]. These quinolones (13 mmol) were refluxed in thionyl chloride (20 mL), for 17 h, affording the corresponding chloro-derivatives 2a-g [22]. Reaction of 2a-g (4 mmol) with 2-hydrazinobenzothiazole (8 mmol) in toluene (30 mL), for 3 h, followed by a 2 h reflux in acetic acid gave the corresponding 2-(benzo[d]thiazol-2-yl)-8-substituted-2H-pyrazolo[4,3-c]quinolin-3(5H)-ones 3a-g as solids which were collected by filtration under vacuum, washed with water and subsequent purified by washing with hot ethyl alcohol.
With trichlorophosphate; for 1h;Reflux; Inert atmosphere; Schlenk technique; General procedure: A solution of compounds 3a-d (1.0 mmol) in POCl3 (6 mL) was refluxed for 1 h. The mixture was evaporated in vacuo and the residue was extracted with methylene chloride, crushed ice and aqueous NH3.The organic layer was dried over Na2SO4 and concentrated. The residue was purified by column chromatography (SiO2, EA: n-Hex) to get key intermediates 4a-d.

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