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CAS No. : | 39835-14-8 | MDL No. : | MFCD02258875 |
Formula : | C7H4N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZNPHVPBCNZVGW-UHFFFAOYSA-N |
M.W : | 164.12 | Pubchem ID : | 286148 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.0 |
TPSA : | 89.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.68 cm/s |
Log Po/w (iLOGP) : | 0.76 |
Log Po/w (XLOGP3) : | 2.29 |
Log Po/w (WLOGP) : | 1.17 |
Log Po/w (MLOGP) : | -0.31 |
Log Po/w (SILICOS-IT) : | -0.82 |
Consensus Log Po/w : | 0.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.6 |
Solubility : | 0.408 mg/ml ; 0.00249 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.81 |
Solubility : | 0.0252 mg/ml ; 0.000153 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.28 |
Solubility : | 8.59 mg/ml ; 0.0524 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
70% | With hydrogenchloride; tin(ll) chloride In water | 5-Amino-2-chlorophenol1 2d was synthesized from 2-amino-5-nitrophenol 5 in two steps: 1) formation of the diazonium salt with NaNO2 and reaction with CuCl to give the corresponding 2-chloro-5-nitrophenol 6 in 68percent yield and 2) careful reduction of the nitro group with H2 (1 atm) in presence of Adam's catalyst to give the final amine derivative in 57percent yield (Scheme 2).5-Amino-2-ethyl/n-proρyl/z-propylphenol 2e-g was synthesized in four steps from the corresponding 2-emyl/rc-propyl/z-propylamline 7e-g. The first step was nitration with potassium nitrate in presence of sulfuric acid to give exclusively the corresponding 5-nitro-2- alkylaniline2 8e-g; reaction with NaNO2, followed by reaction with H2O at 8O0C for 2h gave the corresponding 5-nitro-2-alkylphenol derivatives3 9e-g and finally, hydrogenation of the nitro group gave the corresponding amine derivatives 2e-g (Scheme X). 2-Amine-4-hydroxybenzonitrile4 2h was obtained from 2-methoxy-4-nitrobenzonitrile 10 by hydrolisis of the methyl ether with LiCl and posterior, reduction of the nitro group with SnCl2.2H2O in presence of 6N HCl (Scheme 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With isopropyl alcohol | ||
With ethanol; sodium ethanolate | ||
With potassium carbonate; toluene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With sodium azide; triethylamine hydrochloride In toluene at 100℃; for 6h; | |
95% | With sodium azide; triethylamine hydrochloride In toluene at 100℃; for 6h; | 10b 5-Nitro-2-(lH-tetrazol-5-yl)phenol (10b, Fig. 8): A suspension of 2-hydroxy-4- nitrobenzonitrile (1.641 g, 10 mmol), sodium azide (1.951 g, 30 mmol) and triethylamine hydrochloride (4.130 g, 30 mmol) in toluene (20 mL) was stirred at 100 °C for 6 hours.Formation of a biphasic (the upper layer was pale yellow and the lower was wine red with the insoluble material) mixture was observed. The mixture was cooled to room temperature and the lower layer solidified. Water (40 ml) was added and the mixture was transferred to a separation funnel. The red aqueous phase was separated and the organic phase was washed with water (20 mlx2). The aqueous phase was combined and acidified (cone. HQ to pH 5-6) at 0 °C. The precipitate was filtered, washed with water and dried affording the product 10b (1.971, 95%) as an off-white solid. XH NMR (400 MHz, DMSO-i/6) δ 8.26-8.20 (m, 1H), 7.83-7.80 (m, 2H); LC- MS (ESI-) m/z 206.04 (M-H)"; HRMS (ESI-) m/z calculated for C7H4N5O3 (M-H)" 206.0320 , found 206.0309. |
With sodium azide; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With hydrogenchloride; tin(ll) chloride; In water; | 5-Amino-2-chlorophenol1 2d was synthesized from 2-amino-5-nitrophenol 5 in two steps: 1) formation of the diazonium salt with NaNO2 and reaction with CuCl to give the corresponding 2-chloro-5-nitrophenol 6 in 68% yield and 2) careful reduction of the nitro group with H2 (1 atm) in presence of Adam's catalyst to give the final amine derivative in 57% yield (Scheme 2).5-Amino-2-ethyl/n-prorhoyl/z-propylphenol 2e-g was synthesized in four steps from the corresponding 2-emyl/rc-propyl/z-propylamline 7e-g. The first step was nitration with potassium nitrate in presence of sulfuric acid to give exclusively the corresponding 5-nitro-2- alkylaniline2 8e-g; reaction with NaNO2, followed by reaction with H2O at 8O0C for 2h gave the corresponding 5-nitro-2-alkylphenol derivatives3 9e-g and finally, hydrogenation of the nitro group gave the corresponding amine derivatives 2e-g (Scheme X). 2-Amine-4-hydroxybenzonitrile4 2h was obtained from 2-methoxy-4-nitrobenzonitrile 10 by hydrolisis of the methyl ether with LiCl and posterior, reduction of the nitro group with SnCl2.2H2O in presence of 6N HCl (Scheme 2). |
3.3 g (80%) | palladium-carbon; In isopropyl alcohol; | 76.1 A solution of 5 g of 2-hydroxy-4-nitrobenzonitrile [W. Borsche, Ann. Chem., 390: 1 (1912)] in 80.5 ml of isopropanol was admixed with 1 g of Pd/C 10% and hydrogenated for 1.5 hours. The mixture was subsequently filtered off from the catalyst and the filtrate was concentrated. This gave 3.3 g (80%) of 4-amino-2-hydroxybenzonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
beim Schmelzen; | ||
In ethanol at 30℃; pH=9.1, different polysoaps; | ||
With 2,2,2-trifluoroethanol In water at 30℃; ΔH(excit.), ΔS(excit.); var. temp.; other cosolvents; |
In phosphate buffer; ethanol at 30.4℃; ultrasound; | ||
With tris hydrochloride; sodium chloride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.4% | In N,N,N,N,N,N-hexamethylphosphoric triamide at 150℃; for 0.0166667h; | |
31% | In N,N,N,N,N,N-hexamethylphosphoric triamide at 150℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With hydrogenchloride for 48h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With hydrogenchloride; iron In ethanol Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With potassium carbonate In acetone for 21h; Reflux; | |
72% | With potassium carbonate for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With potassium carbonate In N,N-dimethyl-formamide for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With triethylamine In ethanol for 0.833333h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With lithium chloride at 160℃; | |
100% | With lithium chloride In water at 160℃; | 5-Amino-2-chlorophenol1 2d was synthesized from 2-amino-5-nitrophenol 5 in two steps: 1) formation of the diazonium salt with NaNO2 and reaction with CuCl to give the corresponding 2-chloro-5-nitrophenol 6 in 68% yield and 2) careful reduction of the nitro group with H2 (1 atm) in presence of Adam's catalyst to give the final amine derivative in 57% yield (Scheme 2).5-Amino-2-ethyl/n-proρyl/z-propylphenol 2e-g was synthesized in four steps from the corresponding 2-emyl/rc-propyl/z-propylamline 7e-g. The first step was nitration with potassium nitrate in presence of sulfuric acid to give exclusively the corresponding 5-nitro-2- alkylaniline2 8e-g; reaction with NaNO2, followed by reaction with H2O at 8O0C for 2h gave the corresponding 5-nitro-2-alkylphenol derivatives3 9e-g and finally, hydrogenation of the nitro group gave the corresponding amine derivatives 2e-g (Scheme X). 2-Amine-4-hydroxybenzonitrile4 2h was obtained from 2-methoxy-4-nitrobenzonitrile 10 by hydrolisis of the methyl ether with LiCl and posterior, reduction of the nitro group with SnCl2.2H2O in presence of 6N HCl (Scheme 2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 89 percent / K2CO3 / dimethylformamide / 2 h 2: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3: 1.3 g / NIS; AcOH / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 72 percent / K2CO3 / 2 h 2: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane | ||
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 21 h / Reflux 2: iron / acetic acid / 3 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 72 percent / K2CO3 / 2 h 2: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3: 80 percent / NIS / acetonitrile / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: 72 percent / K2CO3 / 2 h 2.1: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3.1: 80 percent / NIS / acetonitrile / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 60 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 10 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: 69 percent / tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating 8.1: AcOH / 1 h 9.1: Zn; AcOH / 4 h 10.1: HCl / dioxane; methanol / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: 69 percent / tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 9 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: 69 percent / tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating 8.1: AcOH / 1 h 9.1: Zn; AcOH / 4 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 9 steps 1.1: 72 percent / K2CO3 / 2 h 2.1: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3.1: 80 percent / NIS / acetonitrile / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 60 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating 8.1: AcOH / 1 h 9.1: H2 / 10percent Pd/C / methanol / 4 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: 69 percent / tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: 72 percent / K2CO3 / 2 h 2.1: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3.1: 80 percent / NIS / acetonitrile / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 60 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 8 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: 69 percent / tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating 8.1: AcOH / 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: 89 percent / K2CO3 / dimethylformamide / 2 h 2.1: SnCl2*2H2O; 6 N aq. HCl / dioxane / 3 h / 0 °C 3.1: 1.3 g / NIS; AcOH / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 42 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: 79 percent / Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1.1: 72 percent / K2CO3 / 2 h 2.1: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3.1: 80 percent / NIS / acetonitrile / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 60 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 10 steps 1.1: 72 percent / K2CO3 / 2 h 2.1: 100 percent / SnCl2*2H2O; 6 N aq. HCl / dioxane 3.1: 80 percent / NIS / acetonitrile / 2 h 4.1: DIEA; DMAP / dimethylformamide / 3 h 4.2: 60 percent / 50percent aq. NaOH / ethanol; tetrahydrofuran / 2 h 5.1: Et3N; Pd(PPh3)2Cl2; CuI / dimethylformamide / 2 h 6.1: tetrabutylammonium fluoride / tetrahydrofuran / 5 h / Heating 7.1: 50percent aq. H2NOH / ethanol / 4 h / Heating 8.1: AcOH / 1 h 9.1: H2 / 10percent Pd/C / methanol / 4 h 10.1: HCl / dioxane; methanol / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 84 percent / HCl(gas) / 48 h / Ambient temperature 2: H2 / 10percent Pd/C / ethanol / 7 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 84 percent / HCl(gas) / 48 h / Ambient temperature 2: H2 / 10percent Pd/C / ethanol / 7 h 3: 1.) isoamyl nitrite, acetic acid, 2.) NaN3 / 1.) ethyl acetate, 3 h, 2.) ethyl acetate, 3 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 84 percent / HCl(gas) / 48 h / Ambient temperature 2: H2 / 10percent Pd/C / ethanol / 7 h 3: 1.) isoamyl nitrite, acetic acid, 2.) NaN3 / 1.) ethyl acetate, 3 h, 2.) ethyl acetate, 3 h 4: 76 percent / methanol / 20 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-hydroxy-4-nitro-benzonitrile; benzyl bromide With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; Stage #2: With hydrogen In ethyl acetate | 6 2-Hydroxy-4-nitro-benzonitrile (11.2 g, 68 mmole) was dissolved in DMF (200 ml). Potassium carbonate (11 g, 80 mmole) and benzyl bromide (9 ml, 75 mmole) were added. The reaction was stirred at room temperature overnight. The DMF was removed in vacuo and the residue taken up in ethyl acetate and water. The organic layer was separated, washed with 1 N NaOH, then with water, and dried over sodium sulfate. The crude product (5 g) was dissolved in ethyl acetate (75 ml) and added to a flask containing 5% Pt/C (500 mg). The reaction was placed under a hydrogen atmosphere (balloon) and stirred vigorously for several hours until the reaction was done (TLC). The catalyst was filtered off and the solvent removed. The product was purified by flash chromatography to yield 4.12 g of 4-amino, 2-benzyloxybenzonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 120h; | 127.a To a solution of 2-hydroxy-4-nitrobenzonitrile (0.5 g, 3.04 mmol) in DMF (5 ml) is added potassium carbonate (0.631 g, 4.56 mmol) followed by bromoethane (0.238 ml, 3.19 mmol) and the reaction mixture is stirred at room temperature for 5 days. The solvent is removed in vacuo and the crude is partitioned between ethyl acetate (100 ml) and water (100 ml). The organic layer is separated, washed with water (2 x 100 ml), saturated sodium hydrogen carbonate solution (100 ml) and concentrated in vacuo to afford the titled compound as a pale yellow solid which is used crude in the next step. | |
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 120h; | 127.a 2-Ethoxy-4-nitro-benzonitrile: To a solution of 2-hydroxy-4-nitrobenzonitrile (0.5 g, 3.04 mmol) in DMF (5 ml) is added potassium carbonate (0.631 g, 4.56 mmol) followed by bromoethane (0.238 ml, 3.19 mmol) and the reaction mixture is stirred at room temperature for 5 days. The solvent is removed in vacuo and the crude is partitioned between ethyl acetate (100 ml) and water (100 ml). The organic layer is separated, washed with water (2 x 100 ml), saturated sodium hydrogen carbonate solution (100 ml) and concentrated in vacuo to afford the titled compound as a pale yellow solid which is used crude in the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dimethyl sulfoxide | 11.A 11A. 11A. 3-Amino-2-hydroxy-4-nitro-benzonitrile To a solution of 2-hydroxy-4-nitro-benzonitrile [1.0 g, 6.1 mmol, prepared as described in Yasubiro Imakura et. al. Chem. Pharm. Bull. 40 (7), 1691-1696 (1992)] in DMSO (60 mL) was added trimethylhydrazinium iodide (1.23 g, 6.09 mmol), followed by sodium tert-pentoxide (2.01 g, 6.09 mmol). The mixture was stirred at rt overnight, and then partitioned between 10% HCl and ether. The separated ether layer was washed with H2O, brine, dried (Na2SO4), and concentrated under reduced pressure to furnish the title compound (0.78 g) as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With K2CO3 In N,N-dimethyl-formamide | 10.A 10A. 10A. 2-Allyloxy-4-nitrobenzonitrile To a solution of 2-hydroxy-4-nitro-benzonitrile [164 mg, 1.0 mmol, prepared as described in Yasubiro Imakura et. al. Chem. Pharm. Bull. 40 (7), 1691-1696 (1992)] in anhydrous DMF (2 mL) was added allyl bromide (0.11 mL, 1.3 mmol), followed by K2CO3 (166 mg, 1.2 mmol). The resulting suspension was heated to 50° C. under Argon for 4 h. After cooling to rt, the reaction mixture was poured into ice/water, and extracted with EtOAc (3*). The combined EtOAc extracts were washed with brine, dried (Na2SO4), and concentrated under reduced pressure. The crude product was chromatographed (silica gel) eluding with 30% to 60% EtOAc/hexane to furnish the title compound (160 mg, 80% yield) as a light yellow solid. | |
With potassium carbonate In N,N-dimethyl-formamide | 10.A 10A. 10A. 2-Allyloxy-4-nitrobenzonitrile To a solution of 2-hydroxy-4-nitro-benzonitrile [164 mg, 1.0 mmol, prepared as described in Yasubiro Imakura et. al. Chem. Pharm. Bull. 40 (7), 1691-1696 (1992)] in anhydrous DMF (2 mL) was added allyl bromide (0.11 mL, 1.3 mmol), followed by K2CO3 (166 mg, 1.2 mmol). The resulting suspension was heated to 50° C. under Argon for 4 h. After cooling to rt, the reaction mixture was poured into ice/water, and extracted with EtOAc (3*). The combined EtOAc extracts were washed with brine, dried (Na2SO4), and concentrated under reduced pressure. The crude product was chromatographed (silica gel) eluding with 30% to 60% EtOAc/hexane to furnish the title compound (160 mg, 80% yield) as a light yellow solid. | |
With caesium carbonate In N,N-dimethyl-formamide at 0 - 90℃; for 12h; Inert atmosphere; | D To a stirred solution of 2-hydroxy-4-nitrobenzonitrile (5.0 g, 30.48 mmol) in DMF (50 mL) was added CS2CO3 (19.9 g, 60.97 mmol). The mixture was cooled to 0 °C, and allyl bromide (4.39 g, 36.58 mmol) was added dropwise. The reaction mixture was stirred for 12 h at 90 °C under nitrogen. The reaction mixture was cooled to rt and concentrated to remove DMF, then EtOAc (50 mL) was added to the residue. The mixture was washed with water (2 x 30 mL) and brine (30 mL). The organic layer was dried with a2S04, and concentrated in vacuo to afford the yellow solid, 2-(allyloxy)-4-nitrobenzonitrile (4 g, 65% yield). LC-MS (M+H)+ = 205.2 ¾ NMR (400 MHz, CDC13) δ ppm 7.87-7.86 (m, 1 H), 7.81 1 (s, 1 H), 7.76 (d, 1H, J=8.4 Hz), 6.1 1-6.01 (m, 1H), 5.56-5.55 (dd, 1 H, J=1.6, 3.2 Hz), 5.52 (d, 1 H, J=1.6 Hz), 4.79 (d, 2H, J=4.8 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetic anhydride In 1,8-diazabicyclo[5.4.0]undec-7-ene; acetonitrile | 6.A 6A. 6A. 2-(1,1-Dimethylprop-2-ynyloxy)-4-nitrobenzonitrile To a solution of commercially available 2-methyl-3-butyn-2-ol (0.28 mL, 2.9 mmol) in anhydrous CH3CN (1.5 mL) cooled to -5° C. was added DBU (0.56 mL, 3.7 mmol) followed by addition of trifluoroacetic anhydride (0.41 mL, 2.9 mmol) over 25 min while maintaining the reaction temperature below 2° C. After the addition, the reaction mixture was stirred at 0° C. for 30 min before using in the following reaction. To a solution of 2-hydroxy-4-nitro-benzonitrile (413.6 mg, 2.52 mmol, prepared as described in Yasubiro Imakura et al, Chem. Pharm. Bull, 40 (7), 1691-1696, (1992)) in CH3CN (1.5 mL) cooled to -5° C. was added DBU (0.48 mL, 3.2 mmol) and CuCl2.2H2O (2 mg), followed by addition of a solution of trifluoroacetate prepared above over 30 min while maintaining the reaction temperature below 0° C. After addition, the reaction mixture was stirred at 0° C. for 2 h, then concentrated under reduced pressure. The residue was partitioned between EtOAc (100 mL) and water (30 mL), and the separated organic layer washed with 1 N aqueous HCl (2*20 mL), 1 N aqueous NaOH (20 mL), 1 N aqueous NaHCO3, brine, then dried (Na2SO4), and concentrated under reduced pressure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In dimethyl sulfoxide | 477.B B. B. 2-Amino-4-cyano-3-hydroxynitrobenzene (477B) Compound 477A (0.438 g, 2.67 mmol) was dissolved in 25 mL of DMSO and trimethylhydrazinium iodide (0.534 g, 2.67 mmol) was added. Sodium pentoxide (0.880 g, 8.01 mmol) was added under N2 to give a deep red solution and stirring was continued overnight at rt. The reaction mixture was poured into 50 mL of 10% HCl and extracted with EtOAc (2*25 mL). The combined organic layers were washed with water (25 mL), brine (25 mL), dried over sodium sulfate and concentrated in vacuo to give compound 477B as an oily red solid which was used directly in the next reaction without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.05 g (64%) | With hydrogenchloride; sodium hydroxide In N,N,N,N,N,N-hexamethylphosphoric triamide; water | 477.A A. A. 2-Cyano-5-nitrophenol (477A) 3,4-Methylenedioxynitrobenzene (1.67 g, 10.0 mmol) was dissolved in 20 mL of HMPA and sodium cyanide (0.49 g, 10.0 mmol) was added. The reaction was heated to 150° C. under nitrogen and three portions of sodium cyanide (0.245 g, 5.00 mmol, total) were added over 15 min. The reaction was maintained at 150° C. for 45 min, cooled, and poured into 50 mL of H2O followed by the addition of 50 mL of 5% NaOH. The aqueous layer was extracted with ether (2*25 mL) and the organic layer was discarded. The basic aqueous layer was carefully acidified to pH 4 by addition of 10% HCl and extracted with ether (3*25 mL). The combined organic layers were washed with brine (25 mL), dried over sodium sulfate and concentrated in vacuo. Purification by flash chromatography on silica gel eluding with 5% MeOH/CH2Cl2 gave 1.05 g (64%) of compound 477A as a yellow-brown solid. HPLC: 91.6% at 1.03 min (retention time) (Phenomenex column, 30*4.6 mm, 10-90% aqueous methanol over 2 min containing 0.1% TFA, 5 mL/min, monitoring at 220 nm. MS (ES): m/z 165.23 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63.8% | With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 18h; | H To a stirred mixture of 2-hydroxy-4-nitrobenzonitrile (4 g, 24.37 mmol) and cesium carbonate (11.91 g, 36.6 mmol) in DMF (40 mL) was added tert-butyl 3- bromopropylcarbamate (8.71 g, 36.6 mmol) at room temperature. The reaction mixture was stirred at room temperature for 18 h. The solvent was removed under reduced pressure and the residue was taken in ethyl acetate (250 mL), washed with brine (2 x 100 mL). The organic layer was dried over anhydrous sodium sulphate and concentrated in vacuo to give tert-butyl 3-(2-cyano-5-nitrophenoxy)propylcarbamate (5 g, 63.8%) as a yellow solid. LC-MS (M+H)+ = 321.2. IH NMR (400 MHz, CDC13) δ ppm 7.89-7.87 (IH, m), 7.81 (IH, s), 7.75 (IH, d, J= 8.4 Hz), 4.76 (IH, br s), 4.27-4.24 (2H, t, J= 6.4 Hz), 3.40-3.36 (2H, q, J= 6.4, 12.8 Hz), 2.15-2.09 (2H, m), 1.43 (9H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With potassium carbonate In acetonitrile at 20℃; for 18h; | N To a mixture of 2-hydroxy-4-nitro-benzonitrile (2 g, 12.19 mmol) and K2CO3 (3.36 g, 24.39 mmol) in MeCN (20 mL) was added 1,2-dibromoethane (3.4 g, 18.29 mmol) at room temperature. The reaction mixture was stirred at room temperature for 18 h while monitoring by TLC. The solvent was removed under reduced pressure and the residue was taken up in ethyl acetate (100 mL) and washed with brine (2 x 25 mL). The organic layer was dried over anhydrous sodium sulphate and concentrated to give 2-(2- bromoethoxy)-4-nitrobenzonitrile (1.6 g, 49 %) as a light red solid. XH NMR (400 MHz, CDCI3) δ ppm 7.94-7.92 (1H, m), 7.82-7.78 (2H , m), 4.52 (2H, t, J=6.4 Hz), 3.73 (2H, t, J=6.4 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 18h; | To a stirred mixture of 2-hydroxy-4-nitrobenzonitrile (2 g, 12.19 mmol), cesium carbonate (6 g, 18.29 mmol) and DMF (20 mL) was added tert-butyl 4- bromobutylcarbamate (4.59 g, 18.29 mmol) . The reaction mixture was stirred at room temperature for 18 h. The solvent was removed under reduced pressure and the residue was dissolved in ethyl acetate (100 mL), and washed with brine (2 x 50 mL). The organic layer was dried with anhydrous sodium sulphate and concentrated in vacuo to give tert- butyl 4-(2-cyano-5-nitrophenoxy)butylcarbamate (2.1 g, 52 %) as a light yellow solid. LC-MS (M+H)+ = 335.0. ¾ NMR (400 MHz, DMSO-i/6) delta ppm 8.07 (IH, d, J=8.4 Hz), 7.96 (IH, s), 7.90 (2H, d, J=8.8 Hz), 6.84 (IH, br s), 4.30 (2H, t, J=6.4 Hz), 3.53 (2H, t, J=6.4 Hz), 2.98-2.89 (2H, m), 1.81-1.76 (2H, m), 1.48 (9H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42.7% | With caesium carbonate In N,N-dimethyl-formamide at 90℃; for 12h; Inert atmosphere; | Q To a stirred solution of 2-hydroxy-4-nitrobenzonitrile (5.0 g, 30.48 mmol) in DMF (25 mL) was added CS2CO3 (14.89 g, 45.7 mmol). The mixture was cooled to 0 °C, and tert- butyl (2-bromoethyl)carbamate (7.17 g, 32 mmol) was added at rt. The reaction mixture was stirred for 12 h at 90 °C under nitrogen. The reaction mixture was cooled to rt and DMF was removed in vacuo. The residue was treated with ethyl acetate (50 mL) and washed with brine (30 mL). The organic layer was dried over anhydrous sodium sulphate and concentrated in vacuo. The residue was taken up in dichloromethane (10 mL) and silica (5 g). The resultant slurry of the compound on silica was subjected to flash chromatography using a Teledyne Isco instrument (40 g RediSep silica column, 50% ethyl acetate in pet-ether) to get tert-butyl (2-(2-cyano-5-nitrophenoxy)ethyl)carbamate (4 g, 42.7%) as a yellow solid. XH NMR (400 MHz, CDC13) δ ppm 7.90 (1H, d, J=8.4 Hz), 7.82 (1H, s), 7.76 (1H, d, J=8.4 Hz), 5.04 (1H, br s), 4.27-4.24 (2H, m), 3.66-3.60 (2H, m), 1.45 (9H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: triethylamine hydrochloride; sodium azide / toluene / 6 h / 100 °C 2: hydrogen; 10% Pd/C / methanol / 12 h / 20 °C | ||
Multi-step reaction with 2 steps 1: sodium azide; triethylamine hydrochloride / toluene / 6 h / 100 °C 2: hydrogen / palladium 10% on activated carbon / methanol / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | Stage #1: 2-hydroxy-4-nitro-benzonitrile With potassium carbonate; potassium iodide In acetone at 20℃; for 1h; Stage #2: 1-Bromo-2-butyne In acetone at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Stage #1: 2-hydroxy-4-nitro-benzonitrile With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: 2-fluoroethyl bromide In N,N-dimethyl-formamide at 100℃; | 15.A Step A To a solution of 2-hydroxy-4-nitrobenzonitrile (1.0 g, 6.1 mmol) in A/./V-dimethylformamide (10 mL), K2C03 (2.5 g, 18.3 mmol) was added and the mixture was stirred at room temperature for 10 min. Then 1 -bromo-2-fluoroethane (1.1 g, 9.1 mmol) was added dropwise. The mixture was heated at 100°C overnight. To the cooled reaction mixture H20 (50 ml) was added. The mixture was extracted with ethyl acetate (2 x 30 ml), the organic layers were combined, dried over Na2S04 and evaporated under reduced pressure. The residue was purified on HP-Sil SNAP cartridges using a Biotage Isolera One purification system employing an EtOAc/n-heptane gradient (5/95 -> 40/60) to afford the title compound (0.89 g, 70%). 1H-NMR (400 MHz, DMSO-d6) δ = 8.1 1 (d, 1 H), 8.04 (s, 1 H), 7.95 (d, 1 H), 4.97-4.79 (m, 1 H), 4.84-4.71 (m, 1 H), 4.74-^1.62 (m, 1 H), 4.63-4.52 (m, 1 H) |
70% | Stage #1: 2-hydroxy-4-nitro-benzonitrile With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: 2-fluoroethyl bromide In N,N-dimethyl-formamide at 100℃; | 15 (0731) Step A (0731) Step A (0732) To a solution of 2-hydroxy-4-nitrobenzonitrile (1.0 g, 6.1 mmol) in N,N′-dimethylformamide (10 mL), K2CO3 (2.5 g, 18.3 mmol) was added and the mixture was stirred at room temperature for 10 min. Then 1-bromo-2-fluoroethane (1.1 g, 9.1 mmol) was added dropwise. The mixture was heated at 100° C. overnight. To the cooled reaction mixture H2O (50 ml) was added. The mixture was extracted with ethyl acetate (2×30 ml), the organic layers were combined, dried over Na2SO4 and evaporated under reduced pressure. The residue was purified on HP-Sil SNAP cartridges using a Biotage Isolera One purification system employing an EtOAc/n-heptane gradient (5/95->40/60) to afford the title compound (0.89 g, 70%). (0733) 1H-NMR (400 MHz, DMSO-d6) δ=8.11 (d, 1H), 8.04 (s, 1H), 7.95 (d, 1H), 4.97-4.79 (m, 1H), 4.84-4.71 (m, 1H), 4.74-4.62 (m, 1H), 4.63-4.52 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | Stage #1: triisopropylsilyl chloride; 2-hydroxy-4-nitro-benzonitrile With 1H-imidazole In 1,2-dichloro-ethane at 20℃; for 3h; Inert atmosphere; Stage #2: With iron; acetic acid at 40℃; for 1h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; | 100.1 Step 1: 2-Ethoxy-4-nitrobenzonitrile. To a solution of 2-hydroxy-4-nitrobenzonitrile (2.5 g, 15.2 mmol) in DMF (20 mL) was added potassium carbonate (4.2 g, 30.3 mmol) followed by iodoethane (1.3 mL, 16.3 mmol). After stirring at ambient temperature for 16 hrs, the mixture was diluted with water and extracted with EtOAc. The combined organic phases washed with water, separated, dried (MgSO4), filtered and evaporated in vacuo. The isolated compound was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With potassium carbonate In N,N-dimethyl-formamide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | With caesium carbonate In N,N-dimethyl-formamide at 120℃; | A.A66 Preparation of intermediate 188 To a stirred solution of 2-hydroxy-4-nitrobenzonitrile (CAS: 39835-14-8) (500 mg, 3.05 mmol) in DMF (50 mL) were added Cs2CO3 (1.5 g, 4.57 mmol) and tert-butyl 4-(bromomethyl)piperidine-1-carboxylate (CAS: 158407-04-6) (1.0 g, 3.66 mmol). The reaction was stirred at 120 °C overnight. The cooled reaction mixture was diluted with water (50 mL) and extracted with EtOAc (50 mi X 3). The combined organic extracts were washed with water (50 ml X 3), dried over anhydrous Na2SOu, filtered and concentrated. The residue was purified by silica gel chromatographyeluted with PE/EtOAc (from 5/1 to 3/1, v/v) to give intermediate 188 (364 mg, 33%yield) as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In acetonitrile; at 80℃; | To a solution of 2-hydroxy-4-nitrobenzonitrile (500 mg, 3.05 mmol) in 50 ml of CH3CN was added K2CO3 (1.30 g, 9.15 mmol) and <strong>[76444-51-4]4-bromo-1-methylpiperidine</strong> (2.20 g, 12.2 mmol). After being stirred at 80 C overnight, the reaction mixture was concentrated and the residue was filtered through a silica gel pad (DCM/MeOH = 15:1). The filtrate was concentrated under reduced pressure to yield intermediate 43 (400 mg; crude), which was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With Cs2CO3 In 1,4-dioxane at 60℃; for 16h; Sealed tube; | Intermediate 4: 2-(2-(dimethylamino)ethoxy)-4-nitrobenzonitrile To a solution of 2-hydroxy-4-nitrobenzonitrile (500 mg, 3.05 mmol) and caesium carbonate (1489 mg, 4.57 mmol) in 15 mL of dry 1 ,4-dioxane was added 2- (dimethylamino)ethyl methanesulfonate (1019 mg, 6.09 mmol). The suspension was stirred for 16 hours at 60°C in a sealed tube. The reaction mixture was evaporated, and the residue was partitioned between dichloromethane and saturated NaHCCh. The organic phase was dried with Na2SO4 and evaporated to dryness. The residue was purified by normal phase chromatography obtaining 2-(2-(dimethylamino)ethoxy)-4- nitrobenzonitrile as a yellow solid (452 mg, 63 %). 1H-NMR (400 MHz, DMSO-d6): 5 = 8.07 (d, 1 H), 8.02 (d, 1 H), 7.90 (dd, 1 H), 4.39 (t, 2H),2.73 (s, 2H), 2.27 (s, 6H).HPLC-MS: Rt 1.64 m/z 206.1 (MH+). |
63% | With Cs2CO3 In 1,4-dioxane at 60℃; for 16h; Sealed tube; | Intermediate 4: 2-(2-(dimethylamino)ethoxy)-4-nitrobenzonitrile To a solution of 2-hydroxy-4-nitrobenzonitrile (500 mg, 3.05 mmol) and caesium carbonate (1489 mg, 4.57 mmol) in 15 mL of dry 1 ,4-dioxane was added 2- (dimethylamino)ethyl methanesulfonate (1019 mg, 6.09 mmol). The suspension was stirred for 16 hours at 60°C in a sealed tube. The reaction mixture was evaporated, and the residue was partitioned between dichloromethane and saturated NaHCCh. The organic phase was dried with Na2SO4 and evaporated to dryness. The residue was purified by normal phase chromatography obtaining 2-(2-(dimethylamino)ethoxy)-4- nitrobenzonitrile as a yellow solid (452 mg, 63 %). 1H-NMR (400 MHz, DMSO-d6): 5 = 8.07 (d, 1 H), 8.02 (d, 1 H), 7.90 (dd, 1 H), 4.39 (t, 2H),2.73 (s, 2H), 2.27 (s, 6H).HPLC-MS: Rt 1.64 m/z 206.1 (MH+). |
Tags: 39835-14-8 synthesis path| 39835-14-8 SDS| 39835-14-8 COA| 39835-14-8 purity| 39835-14-8 application| 39835-14-8 NMR| 39835-14-8 COA| 39835-14-8 structure
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H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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