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CAS No. : | 21402-26-6 | MDL No. : | MFCD00041311 |
Formula : | C6H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QLYHPNUFNZJXOQ-UHFFFAOYSA-N |
M.W : | 206.47 | Pubchem ID : | 88888 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.56 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 2.74 |
Log Po/w (WLOGP) : | 2.69 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.0945 mg/ml ; 0.000457 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.237 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.51 |
Solubility : | 0.0635 mg/ml ; 0.000308 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
90% | With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 3 h; | General procedure: To a solution of substituted aniline 2a or 2b in DMF 100 ml was added to a solution of NBS (92 mmol, 1.0 eq) in DMF 100 ml dropwise. The reaction mixture was stirred at room temperature for 3 h, then diluted with ethyl acetate 500 ml and washed with brine 2 x 150 ml. The organic phase was dried Na2SO4, filtered and concentrated to give the title compound 3a or 3b as brownish solid, 90–92 percent yield. To a solution of 2a or 2b (0.8 mmol) in the selected solvent (1 ml), a solution of NBS (0.8 mmol) in the same solvent (1 ml) was added batch wise at room temperature, and the reaction was monitored by LC–MS/MS. Mixtures were obtained with traces of dibrominated products. |
73% | With acetic acid; potassium bromide In water at 30℃; for 1 h; | A solution of 254 mg (2 mmol) of m-chloroaniline and 143 mg (1.2 mmol) of potassium bromide was added to a 50 ml three-necked flask, Into the AcOH: H2O = 9: 1 10ml solvent, transferred to the constant temperature magnetic stirring water bath, control the temperature of 30 stirring reactionOne hour, 1.8 g (1.8 mmol) of ZnAl-BrO3-LDHs was added slowly in portions 15 minutes before the reaction. After the reaction, use two The reaction mixture was extracted with methyl chloride and the organic phases were combined. Two syrups of silica gel (200-300 mesh) were added to the dichloromethane phase and Dichloromethane was distilled off under reduced pressure and separated by column chromatography (petroleum ether: ethyl acetate = 10: 1 as eluent) To pure product 300 mg. The material was a gray solid in 73percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | at 145℃; Inert atmosphere | General procedure: A mixture of compound 3a or 3b (19 mmol) and CuCN (29 mmol, 1.5 eq) in DMF (20 ml) was heated at 145 °C under nitrogen overnight. The reaction mixture was cooled to room temperature and then poured into ice water (50 ml). Ethyl acetate (100 ml) was added and the insoluble solid was filtered off (washed with ethyl acetate [2 x 30 ml]). The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (2 x 50 ml). The combined extracts were washed with saturated aqueous NaHCO3 solution (1 x 150 ml), brine (3 x 100 ml) and dried over Na2SO4. The resulting material was concentrated and the residue was purified by silica gel chromatography (petroleum ether:ethyl acetate, 10:1) to afford the title compound (4a or 4b) as a gray solid (60–65 percent yield). |