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CAS No. : | 1210047-63-4 | MDL No. : | MFCD16987758 |
Formula : | C8H4BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WEYZFDYMJJVIPZ-UHFFFAOYSA-N |
M.W : | 243.49 | Pubchem ID : | 59286321 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.25 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.53 |
Log Po/w (WLOGP) : | 3.05 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 3.25 |
Consensus Log Po/w : | 2.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.56 |
Solubility : | 0.067 mg/ml ; 0.000275 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.72 |
Solubility : | 0.466 mg/ml ; 0.00191 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.8 |
Solubility : | 0.00384 mg/ml ; 0.0000158 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.82 |
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: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium acetate;tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; at 80.0℃;Inert atmosphere; | Under an argon atmosphere, 722 mg (0.789 mmol) of tris-(dibenzylidene-acetone)-dipalladium(0) and 531 mg (1.892 mmol) of tricyclohexylphosphine were dissolved in 80 ml dioxane. §671 mg (14.456 mmol) of 4,4,4'4'5,5,5'5'-octamethyl-2,2'-bi-l,3,2-dioxaborolan, 3200 mg (13.142 mmol) of the compound from example 45A and 1935 mg (19.713 mmol) potassium acetate were added and the mixture was stirred overnight at 800C. After cooling, dioxane was added to the reaction mixture and it was filtered on Celite. The filtrate was concentrated in a rotary evaporator at reduced pressure and dried under high vacuum. We obtained 7520 mg of the raw product (purity 57% according to GC-MS), which was reacted further without further purification.GC-MS (method 6): R, = 7.54 min; MS (EIpos): m/z = 290 [M]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In ethanol; at 20.0℃; | 3.40 g (approx. 14.700 mmol) of the compound from example 44A was dissolved in 200 ml ethanol and 2.39 g (19.865 mmol) /rans-2,3-dihydroxy-l,4-dioxane was added. It was stirred overnight at room temperature. The reaction mixture was concentrated by evaporation to 2/3, the product that crystallized out was filtered off, washed with a little ethanol and dried under high vacuum. We obtained 3.33 g (89% of theor.) of the target compound.LC-MS (method 4): R, = 1.04 min; MS (EIpos): m/z = 243 [M+H]+. 1H-NMR (400 MHz, DMSO-D6): delta [ppm] = 8.04 (d, IH), 8.19 (d, IH), 9.09 (d, IH), 9.10 (d, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
108 mg | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 100.0℃; for 18.0h; | To a solution of <strong>[1210047-63-4]6-bromo-5-chloroquinoxaline</strong> (200 mg, 0.823 mmol) in 1,4-dioxane (2.00 mL), bis(pinacolato)diboron (313 mg, 1.23 mmol), KOAc (161 mg, 1.64 mmol) and bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane (53.7 mg, 0.0657 mmol) were added at r.t.. The mixture was stirred at 100 C for 18h, diluted with MTBE and added 2M NaOH. The aqueous layer was added 6M HCl and extracted with CHCl 3 three times. The organic layer was washed with brine, dried over anhydrous Na 2SO 4, filtered, and concentrated in vacuo to give the title compound (108 mg). MS: [M+H] + = 209. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
269 mg | In ethanol; at 20.0℃; for 18.0h; | To a solution of <strong>[1008361-80-5]4-bromo-3-chloro-benzene-1,2-diamine</strong> (500 mg, 2.26 mmol) in EtOH (20.0 mL), 1,4- dioxane-2,3-diol (380 mg, 3.16 mmol) was added at r.t.. The mixture was stirred at r.t. for 18 h. The reaction mixture was then vacuum-concentrated, and the residue was purified by column chromatography on silica gel (gradient elution, 20 - 40% EtOAc/hexane) to give 6-bromo-5-chloroquinoxaline (269 mg). MS: [M+H] + = 243, 245. |
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