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CAS No. : | 698-00-0 | MDL No. : | MFCD00013522 |
Formula : | C8H10BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ONMSBNJJCUCYED-UHFFFAOYSA-N |
M.W : | 200.08 | Pubchem ID : | 136527 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.35 |
TPSA : | 3.24 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) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 2.74 |
Log Po/w (WLOGP) : | 2.52 |
Log Po/w (MLOGP) : | 2.88 |
Log Po/w (SILICOS-IT) : | 2.06 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.18 |
Solubility : | 0.131 mg/ml ; 0.000654 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.69 mg/ml ; 0.00345 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.37 |
Solubility : | 0.0863 mg/ml ; 0.000432 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.21 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | 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 |
---|---|---|
69% | With potassium carbonate In acetonitrile at 70℃; for 18 h; | In a 250 mL round bottom flask, 4.0 g (23.3 mmol) of 2-bromoaniline, 16.1 g (116.5 mmol) of anhydrous potassium carbonate, 7.3 mL (116.5 mmol) of methyl iodide (CH3I) and 50 mL of acetonitrile (MeCN) were added and heated. Up to 70 ° C.After stirring at 70 ° C for 18 h, the reaction mixture was cooled to room temperature.It was extracted with 100 mL of deionized water and 100 mL of diethyl ether. After the organic phase is separated,The aqueous phase was washed with 3 x 50 mL diethyl ether. The combined organic phase was washed with 5 x 50 mL of saturated brine.The organic phase was then dried over anhydrous magnesium sulfate. Next, the volatile component in the organic phase was distilled off under reduced pressure to give a crude material. The crude product was separated by silica gel column chromatography to yield 2.7 g of pale yellow oily liquid.The eluent was diethyl ether / hexane (5 / 95 v / v), yield 69percent. Relevant characterization data is consistent with the literature reported above. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2 h; Stage #2: for 2 h; |
N,N-dimethyl-o-bromoaniline (4 g, 20 mmol) was added to anhydrous tetrahydrofuran (100 mL) at -78° C., and 2.5M n-butyllithium (10 mL, 25 mmol) was then slowly added dropwise and stirred for 2 hours. Trimethylborate (2.6 g, 25 mmol) was added to the reaction mixture and stirred for another 2 hours. After warming to room temperature, the reaction was quenched by the addition of 0.1N hydrochloric acid solution (200 mL) and the mixture was extracted with dichloromethane (150 mL*3), then washed with water (150 mL*3). The organic phase was concentrated under reduced pressure to give compound 41-a (3.0 g, yield 91percent). LC-MS (ESI): m/z=166[M+H]+. |
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