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CAS No. : | 881-50-5 | MDL No. : | MFCD00024299 |
Formula : | C8H7BrN2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GUBNCRISSRANNO-UHFFFAOYSA-N |
M.W : | 259.06 | Pubchem ID : | 136690 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.28 |
TPSA : | 74.92 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 1.84 |
Log Po/w (WLOGP) : | 2.12 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | -0.07 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.72 |
Solubility : | 0.489 mg/ml ; 0.00189 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.03 |
Solubility : | 0.24 mg/ml ; 0.000925 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.247 mg/ml ; 0.000953 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
99.1% | at 95℃; for 7.5 h; | 4-Bromo-2-nitroaniline 3a (30.3 g, 138 mmol) was dissolved in 240 mL of acetic acid, and acetic anhydride (22.44g, 220.2 mmol) was added, and the mixture was heated to 95 ° C for 7.5 hours. The reaction solution was cooled to room temperature and poured into 600 mL of ice water. After ice-melting, it was extracted with dichloromethane (90 mL×3), and the solid was dissolved in dichloromethane (600 mL), the organic phase was combined, dried over anhydrous sodium sulfate Concentration gave N-(4-bromo-2-nitrophenyl)acetamide 3b (35.4g, orange solid), yield: 99.1percent. |
67.9% | With acetic acid In dichloromethane at 95℃; for 6 h; | A mixture of 4-bromo-2-nitroaniline 1a (100g, 460.79mmol) was dissolved in 10mL of dichloromethane, was added 1000mL of acetic acid, acetic anhydride (61.15g, 599.02mmol), was heated to 95 deg.] C for 5 hours.The unreacted starting material completely, additional acetic anhydride (4.70g, 46.08mmol), the reaction was continued 95 1 hour.The reaction was cooled to room temperature was added 2000mL of water, filtered, to the filtrate was added 500mL of water, filtered again, the filtrate was added 500mL of water was filtered again, all solids were combined, washed with 1000mL water and 1000mL saturated sodium bicarbonate solution, two solid was dissolved in 500mL chloride, and dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure to give N- (4- bromo-2-nitrophenyl) acetamide 8a (162g, orange solid), yield: 67.9percent |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With bismuth (III) nitrate pentahydrate In dichloromethane at 23℃; | General procedure: A flame-dried reaction vessel with a magnetic stirring bar was charged with substrate (0.2mmol), Bi(NO3)3•5H2O (97 mg, 0.2 mmol), dichloromethane (1 mL), and Ac2O (114 μL,1.2 mmol) in sequence. The mixture was stirred at room temperature under airfor 2.5-5 h and cooled to room temperature. After completion of the reaction, the mixture wasquenched with solution of saturated NaHCO3.The resulting mixture was extracted with ethyl acetate (3×20 mL). The combined organic layer wasdried with Na2SO4 and then concentrated under vacuum. Afterevaporation, the residue was purified by column chromatography using silica gel(300-400 mesh size) and petroleum ether / EtOAc as the eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With pyridine; acetic anhydride In tetrahydrofuran; diethyl ether; water | EXAMPLE 20 (E)-3-Cyclopentyl-2-[3-methanesulfonyl-4-(5-methyl-tetrazol-1-yl)-phenyl]-N-thiazol-2-yl-acrylamide A solution of 2-nitro-4-bromoaniline (7.07 g, 32.6 mmol) in dry tetrahydrofuran (33 mL) was cooled to 0° C. and then treated with acetic anhydride (6.66 g, 65.2 mmol). The reaction mixture was stirred at 0° C. for 10 min and then allowed to warm to 25° C. The reaction mixture was stirred at 25° C. for 15 h, at which time, thin layer chromatography analysis of the reaction mixture indicated the presence of only starting material. The reaction mixture was then slowly treated with acetyl chloride (5 mL) and pyridine (5 mL) at 25° C. The resulting orange suspension was stirred at 25° C. for 2 h and then treated with water (50 mL). The organic compound was extracted into ethyl acetate (2*70 mL). The combined extracts were washed with a 3N aqueous hydrochloric acid solution (1*100 mL) and a saturated aqueous sodium chloride solution (1*100 mL), dried over anhydrous magnesium sulfate, filtered, and concentrated in vacuo to afford a yellow solid. The yellow solid was treated with diethyl ether (50) mL) and hexanes (50 mL). The solid was collected by filtration and washed with hexanes to afford N-(4-bromo-2-nitro-phenyl)-acetamide (6.82 g, 81percent) as a yellow solid: mp 100-102° C.; EI-HRMS m/e calcd for C8H7BrN2O3 (M+) 257.9640, found 257.9641. |
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