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CAS No. : | 19056-41-8 | MDL No. : | MFCD04094339 |
Formula : | C7H8BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NMUFTXMBONJQTC-UHFFFAOYSA-N |
M.W : | 202.05 | Pubchem ID : | 961083 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.04 |
TPSA : | 35.25 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) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 1.78 |
Consensus Log Po/w : | 1.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.428 mg/ml ; 0.00212 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.08 mg/ml ; 0.00533 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.192 mg/ml ; 0.000948 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
80% | at 90℃; for 5 h; | Preparation of 52A suspension 51 (O. lg, 0.43mmol) in unstabilized 57 percent HI (1.3 mL) was heated at 90°C for 5h. Reaction mixture was cooled, diluted with EtOAc (5 mL) and washed with saturated aq Na2S20s and brine. The organic layer was dried over anhydrous MgS04, filtered and concentrated. The crude product was further purified by silica-gel column chromatography to 52 (0.07 g, 80 percent). |
80% | at 90℃; for 5 h; | [0584] Preparation of 52 [0585] A suspension 51 (0.1 g, 0.43 mmol) in unstabilized 57percent Hl (1.3 mL) was heated at 90° C. for 5 h. Reaction mixture was cooled, diluted with EtOAc (5 mL) and washed with saturated aq Na2S2O3 and brine. The organic layer was dried over anhydrous MgSO4, filtered and concentrated. The crude product was further purified by silica-gel column chromatography to 52 (0.07 g, 80percent). |
67% | Stage #1: With tin(ll) chloride In ethanol at 70℃; for 2 h; Stage #2: With sodium hydroxide In water |
Stannous chloride (96.839 g, 5.0 eq.) was added to a solution of 2-bromo-4-nitroanisole (23.7 g, 1.0 eq.) in ethanol (250 mL) and the mixture was stirred at 70° C. for 2 h, partitioned between ethyl acetate and sodium bicarbonate solution 10percent. The pH was adjusted to 9 with 1N sodium hydroxide solution and the aqueous layer was extracted twice with ethyl acetate. The combined organic fractions were washed with water and brine, dried over magnesium sulfate, filtered, evaporated to dryness and purified on silica gel, eluding with hexane/ethyl acetate 1:1, to yield 13.82 g (67percent) from the desired product as light brown solid. MS (m/e): 204.1 (MH+, 100percent). |
2.02 g | With tin(II) chloride dihdyrate In water at 20℃; for 3 h; | 2-Bromo-1-methoxy-4-nitrobenzene (2.50 g, 10.8 mmol), SnCl2.2H2O (12.2 g, 53.9 mmol), and MeOH (30 mL) were combined and allowed to stir for 3 h at ambient temperature. To the mixture was added H2O (100 mL) and EtOAc (100 mL) resulting in the formation of a thick emulsion. To this was added sat. aq. NaHCO3 (30 mL). The layers were separated and the aqueous layer was extracted with EtOAc (3*30 mL). The organics were combined and dried over MgSO4 before being filtered. Concentration of the filtrate in vacuo gave 2.02 g of an off-white solid. This material was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | Stage #1: With hydrogenchloride In ethanol at 80℃; for 4 - 5 h; Stage #2: With ammonia In water |
To a solution of N-(3-bromo-4-methoxyphenyl)acetamide III (5.0 g, 20.50 mmol) in EtOH (40.0 mL) was added concentrated HCI (20.0 ml.) and heated the reaction mixture to 8O0C for 4-5 h. After the completion of the reaction (TLC monitoring), EtOH was distilled off and the residue was cooled to O0C followed by basification with aqueous NH3 till pH 12 and extraction with EtOAc (2 x 250 mL). The combined organics was washed with brine, dried (Na2SO4), filtered and concentrated under reduced pressure to obtain the desired product (3.56 g, 87percent). 1H NMR (400MHz, DMSO-d6): δ 3.67 (s, 3H), 4.88 (br s, 2H), 6.54 (dd, J= 2.40 and 8.40 Hz, 1 H) and 6.80 (m, 2H). MS: 202.17 (M+H)+. |
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