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CAS No. : | 41910-64-9 | MDL No. : | MFCD07371635 |
Formula : | C8H8ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BBHMZHDPVNXFMI-UHFFFAOYSA-N |
M.W : | 153.61 | Pubchem ID : | 3016306 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.54 |
TPSA : | 12.03 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) : | -5.41 cm/s |
Log Po/w (iLOGP) : | 1.87 |
Log Po/w (XLOGP3) : | 2.57 |
Log Po/w (WLOGP) : | 1.74 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 2.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.214 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.52 mg/ml ; 0.00338 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0387 mg/ml ; 0.000252 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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 |
---|---|---|
99% | Stage #1: With sodium cyanoborohydride; acetic acid In N,N-dimethyl-formamide at 20℃; for 2 h; Stage #2: With water; sodium hydroxide In N,N-dimethyl-formamide |
General procedure: 5.1.24. 7-Fluoro-2,3-dihydro-1H-indole (15f) 7-Fluoro-1H-indole (20.0 g, 148 mmol) was dissolved in acetic acid (60 mL) and sodium cyanoborohydride (18.7 g, 296 mmol) was added in portions. The mixture was stirred for 2 h and then poured into 1500 mL of 2 M aqueous NaOH solution. The mixture was extracted with CH2Cl2. The organic layers were combined, washed with brine, dried over MgSO4, and concentrated under reduced pressure to give the title compound (20.0 g, 98percent). 1H NMR (400 MHz, CDCl3) δ 3.08 (2H, t, J = 8.4 Hz), 3.62 (2H, t, J = 8.4 Hz), 6.62-6.66 (1H, m), 6.78-6.83 (1H, m), 6.90 (1H, dd, J = 7.6, 0.4 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | General procedure: 5.1.24. 7-Fluoro-2,3-dihydro-1H-indole (15f) 7-Fluoro-1H-indole (20.0 g, 148 mmol) was dissolved in acetic acid (60 mL) and sodium cyanoborohydride (18.7 g, 296 mmol) was added in portions. The mixture was stirred for 2 h and then poured into 1500 mL of 2 M aqueous NaOH solution. The mixture was extracted with CH2Cl2. The organic layers were combined, washed with brine, dried over MgSO4, and concentrated under reduced pressure to give the title compound (20.0 g, 98%). 1H NMR (400 MHz, CDCl3) delta 3.08 (2H, t, J = 8.4 Hz), 3.62 (2H, t, J = 8.4 Hz), 6.62-6.66 (1H, m), 6.78-6.83 (1H, m), 6.90 (1H, dd, J = 7.6, 0.4 Hz). | |
A solution of 4-chloroindole (3.15 g) and triethylsilane (8.30 ml) in trifluoroacetic acid (32 ml) was stirred at 50 C. for 30 minutes. The solvent was evaporated under reduced pressure, and the residue was basified with a saturated aqueous sodium hydrogen carbonate solution. The mixture was extracted with ethyl acetate twice, and the combined organic layer was dried over magnesium sulfate. The insoluble materials were filtered off, and the filtrate was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=100:0-80:20) to give the titled compound (2.89 g) as a colorless oil. APCI-Mass m/z 154/156 (M+H). 1H-NMR (DMSO-d6) delta 2.94 (t, J=8.7 Hz, 2H), 3.46 (t, J=8.7 Hz, 2H), 5.83 (s, 1H), 6.40 (d, J=7.7 Hz, 1H), 6.50 (d, J=8.0 Hz, 1H), 6.90 (t, J=7.9 Hz, 1H). | ||
A solution of 4-chloroindole (3.15 g) and triethylsilane (8.30 ml) in trifluoroacetic acid (32 ml) was stirred at 50 C. for 30 minutes. The solvent was evaporated under reduced pressure, and the residue was basified with a saturated aqueous sodium hydrogen carbonate solution. The mixture was extracted with ethyl acetate twice, and the combined organic layer was dried over magnesium sulfate. The insoluble materials were filtered off, and the filtrate was evaporated under reduced pressure. The residue was purified by silica gel column chromatography (hexane:ethyl acetate=100:0-80:20) to give the titled compound (2.89 g) as colorless oil. APCI-Mass m/Z 154/156 (M+H). 1H-NMR (DMSO-d6) delta 2.94 (t, J=8.7 Hz, 2H), 3.46 (t, J=8.7 Hz, 2H), 5.83 (s, 1H), 6.40 (d, J=7.7 Hz, 1H), 6.50 (d, J=8.0 Hz, 1H), 6.90 (t, J=7.9 Hz, 1H). |
With sodium cyanoborohydride;acetic acid; at 12℃; for 2h;Inert atmosphere; | 4-chloro-2, 3-dih vdro- 1 H-indoleTo a stirred solution of 4-chloroindole (5 g, 33.0 mmol) in Acetic Acid (50 mL) at 12 C under nitrogen was added sodium cyanoborohydride (6.84 g, 109 mmol) portionwise. The reaction was stirred at 12 C for 2 hours. LCMS indicated complete conversion, so the reaction mixture was diluted with water (300 mL), cooled in an ice-bath and quenched with sodium hydroxide pellets portionwise until the mixture was strongly basic. The mixture was then extracted with diethyl ether (3 x 200 mL) and the combined organics dried over sodium sulfate, concentrated and the residue purified by flash chromatography (0-30% EtOAc in hexanes) to afford 4-chloro-2,3-dihydro-1 H-indole (4.0 g) as a colourless oil. LC- MS(ES) m/z = 154 [M+H]+. 1H NMR (400 MHz, DMSO-d6) delta ppm 2.94 (t, J=8.59 Hz, 2 H), 3.47 (td, J=8.72, 1 .77 Hz, 2 H), 5.83 (br. s., 1 H), 6.40 (d, J=7.83 Hz, 1 H), 6.50 (d, J=8.08 Hz, 1 H), 6.90 (t, J=7.96 Hz, 1 H) | |
To a solution of an indole or azaindole derivative X in acetic acid was added sodium cyano borohydride (NaBH3CN) at 0C and the solution was stirred at room temperature for 16 hours. The excess of acetic acid was distilled off and the residue was diluted with water and extracted with ethyl acetate. The combined organic layer was washed with aqueous sodium bicarbonate solution, brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain a mixture of desired product and N-acetyl compound in almost 1 :1 ratio. This material was subjected to hydrolysis by treating it with 6N HCI at reflux temperature for 12 hours. The reaction mixture was neutralized with aqueous sodium bicarbonate to pH=8 and extracted with ethyl acetate. The combined organic layer is washed with brine solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure. XlntOI was purified by flash column chromatography using 60-120 mesh silica gel and 3% ethyl acetate/hexane as eluent.Synthesised according to the procedure disclosed in Example 1 where X is 4- chloro indole, Y is 3-hydroxyoxetane-3-carbaldehyde, and Z is 2- cyclopentylacetic acid. Formula: C19H23CIN203; Molecular Weight: 362.85; Mass/charge ratio: 362.14 (100.0%), 364.14 (32.7%), 363.14 (21.4%), 365.14 (6.7%), 364.15 (2.1 %); Elemental analysis: C, 62.89; H, 6.39; CI, 9.77; N, 7.72; O, 13.23. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43.5% | A ImL {2-[4-([(2,5-dioxopyrrolidin-l-yl)oxy]carbonyl}amino)-2- (l-methyl-lH-pyrazol-5-yl)phenoxy]ethyl}carbamate in dimethylformamide (78.8 mumol) was added to <strong>[41910-64-9]4-chloroindoline</strong> (14.52mg, 1.2eq) and stirred at room temperature for 18hr. To this was added 2.0M hydrochloric acid in ether (197 muL, 5eq) and the reaction was stirred at room temperature for 24hr (2-3 drops of concentrated hydrochloric acid was added if the deprotection was incomplete and the resulting mixture was stirred for another 24hr). The ether and hydrochloric acid were evaporated under a stream of nitrogen and the resulting material was purified by etaPLC. The proper fractions were collected and lyophilized to afford the title compound as a white solid in 43.5% yield. LCMS m/z (%) = 412 (M+eta 35Cl, 100), 414 (M+eta 37Cl, 36). 1H NMR (400 MHz, DMSO-4) delta ppm 3.10 - 3.24 (m, 4 H), 3.71 (s, 3 H), 4.13 - 4.21 (m, 4 H), 6.34 (d, /=2.02 Hz, 1 H), 6.96 (d, /=8.08 Hz, 1 H), 7.13 - 7.21 (m, 2 H), 7.48 - 7.50 (m, 2 H), 7.64 (dd, /=8.84, 2.78 Hz, 1 H), 7.81 (d, /=7.58 Hz, 1 H), 7.92 (s, 2 H), 8.63 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium chloride; In methanol; ethanol; for 22h;Heating / reflux; | (1) Penta-O-acetyl-5-thio-D-glucopyranose (1323 mg) was suspended in ethyl alcohol (30 ml), and thereto was added sodium methoxide (28% methanol solution, 2 drops). The mixture was stirred at room temperature for one hour under argon atmosphere to give a solution of 5-thio-D-glucopyranose. To the solution were added <strong>[41910-64-9]4-chloroindoline</strong> (500 mg) and ammonium chloride (174 mg), and the resultant mixture was refluxed for 22 hours. After being cooled to room temperature, the solvent was evaporated under reduced pressure to give crude 4-chloro-1-(5-thio-beta-D-glucopyranosyl)indoline, which was used in the subsequent step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; water; for 29h;Heating / reflux; | A suspension of <strong>[41910-64-9]4-chloroindoline</strong> (1.00 g) and D-galactose (1.94 g) in H2O (3.0 ml)-ethyl alcohol (20 ml) was refluxed for 29 hours under argon atmosphere. The solvent was evaporated under reduced pressure to give crude 4-chloro-1-(beta-D-galactopyranosyl)indoline, which was used in the subsequent step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; water;Heating / reflux; | A mixture of <strong>[41910-64-9]4-chloroindoline</strong> (2.88 g) and D-glucose (3.38 g) in ethyl alcohol (150 ml)-H2O (10 ml) was refluxed under argon atmosphere overnight. The solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography (chloroform:methanol=100:0-88:12) to give 4-chloro-1-(beta-D-glucopyranosyl)indoline (3.35 g) as a colorless foam. APCI-Mass m/Z 316/318 (M+H). 1H-NMR (DMSO-d6) delta 2.87-3.02 (m, 2H), 3.07-3.12 (m, 1H), 3.20-3.32 (m, 2H), 3.38-3.47 (m, 2H), 3.51-3.60 (m, 2H), 3.68-3.73 (m, 1H), 4.34-4.37 (m, 1H), 4.63 (d, J=8.3-Hz, 1H), 4.93 (d, J=5.1 Hz, 1H), 5.03 (d, J=4.0 Hz, 1H), 5.06 (d, J=4.5 Hz, 1H), 6.53 (d, J=8.0 Hz, 1H), 6.60 (d, J=8.0 Hz, 1H), 6.99 (t, J=7.9 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | In isopropyl alcohol; | Example 6 4-(4-Chloro-2,3-dihydro-indol-1-yl)-6,7-dimethoxy-quinazoline Utilizing a procedure analogous to that described in Example 2, this product was prepared in 92% yield from <strong>[41910-64-9]4-chloro-indoline</strong> (2 eq.) and 4-chloro-6,7-dimethoxy-quinazoline (1.0 eq) in i-PrOH. (M.P. 172-179 C. (dec); LC-MS: 342 (MH+); anal. RP18-HPLC RT: 4.60 min.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium borohydrid; trifluoroacetic acid; In 1,4-dioxane; water; | REFERENCE EXAMPLE 30 5.5 g of 4-chlorooxindole was dissolved in 80 ml of dioxane and 6.2 g of sodium borohydride was suspended in the resulting solution. 12.7 ml of trifluoroacetic acid (d=1.48) was added thereto dropwise at room temperature while stirring. After heat-refluxing the mixture for 4.5 hours, the solvent was removed therefrom under reduced pressure. Water was added to the residue and the water-insoluble materials were removed by filtration and washed with diethyl ether. The filtrate was extracted with diethyl ether and the ether layer was dried over anhydrous sodium sulfate followed by removing the solvent. The residue was distilled under reduced pressure to obtain 3.9 g of 4-chloroindoline as a colorless oily product having a boiling point of 135 C. at 10 mm Hg. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine;dmap; at 20℃; | 1 , 1 -dime th yleth yl 4-chloro-2, 3-dih ydro- 1 H-indole- 1 -carboxylateA solution of 4-chloro-2,3-dihydro-1 H-indole (4.0 g, 26.0 mmol), Boc20 (6.05 mL, 26.0 mmol), DIEA (9.10 mL, 52.1 mmol), DMAP (0.318 g, 2.60 mmol) was stirred at room temperature overnight. LCMS indicated complete conversion. The reaction mixture was poured into 0.1 N HCI (10 mL) and extracted with ethyl acetate (3 x 20 mL). The combined organics were dried over sodium sulfate, filtered and concentrated to afford 1 ,1 - dimethylethyl 4-chloro-2,3-dihydro-1 H-indole-1 -carboxylate (6.36 g) as a yellow oily semisolid. LC-MS(ES) m/z = 198 [M+H-t-Bu]+. 1H NMR (400 MHz, DMSO-d6) delta ppm 1 .51 (s, 9 H), 3.07 (t, J=8.72 Hz, 2 H), 3.95 (t, J=8.72 Hz, 2 H), 6.98 (d, J=8.84 Hz, 1 H), 7.19 (t, J=8.08 Hz, 1 H), 7.48 - 7.70 (m, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium cyanoborohydride; at 0 - 20℃; | To a solution of an indole or azaindole derivative X in acetic acid was added sodium cyano borohydride (NaBH3CN) at 0C and the solution was stirred at room temperature for 16 hours. The excess of acetic acid was distilled off and the residue was diluted with water and extracted with ethyl acetate. The combined organic layer was washed with aqueous sodium bicarbonate solution, brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain a mixture of desired product and N-acetyl compound in almost 1 :1 ratio. This material was subjected to hydrolysis by treating it with 6N HCI at reflux temperature for 12 hours. The reaction mixture was neutralized with aqueous sodium bicarbonate to pH=8 and extracted with ethyl acetate. The combined organic layer is washed with brine solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure. XlntOI was purified by flash column chromatography using 60-120 mesh silica gel and 3% ethyl acetate/hexane as eluent.Synthesised according to the procedure disclosed in Example 1 where X is 4- chloro indole, Y is 3-hydroxyoxetane-3-carbaldehyde, and Z is 2- cyclopentylacetic acid. Formula: C19H23CIN203; Molecular Weight: 362.85; Mass/charge ratio: 362.14 (100.0%), 364.14 (32.7%), 363.14 (21.4%), 365.14 (6.7%), 364.15 (2.1 %); Elemental analysis: C, 62.89; H, 6.39; CI, 9.77; N, 7.72; O, 13.23. | |
With sodium cyanoborohydride; at 0 - 20℃; for 16h; | General Procedure for the preparation ofXIntOITo a solution of an indole or azaindole derivative X in acetic acid was added sodium cyano borohydride (NaBH3CN) at 0C and the solution was stirred at room temperature for 16 hours. The excess of acetic acid was distilled off and the residue was diluted with water and extracted with ethyl acetate. The combined organic layer was washed with aqueous sodium bicarbonate solution, brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain a mixture of desired product and N-acetyl compound in almost 1 :1 ratio. This material was subjected to hydrolysis by treating it with 6N HCI at reflux temperature for 12 hours. The reaction mixture was neutralized with aqueous sodium bicarbonate to pH=8 and extracted with ethyl acetate. The combined organic layer is washed with brine solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure. XlntOI was purified by flash column chromatography using 60-120 mesh silica gel and 3% ethyl acetate/hexane as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A solution of XlntOI and an oxetane aldehyde derivative Y in methanol was stirred for 3 hours at room temperature. Sodium cyano borohydride was added at 0C and the mixture was stirred for another 3 hours at room temperature. The solvent was removed and the residue was diluted with water and extracted with ethyl acetate. The combined organic layer was washed with water, brine solution, dried over sodium sulfate andconcentrated under reduced pressure to give the crude compound.Purification by column chromatography with 3% ethyl acetate / hexane yielded XYInt02.Synthesised according to the procedure disclosed in Example 1 where X is 4- chloro indole, Y is 3-hydroxyoxetane-3-carbaldehyde, and Z is 2- cyclopentylacetic acid. Formula: C19H23CIN203; Molecular Weight: 362.85; Mass/charge ratio: 362.14 (100.0%), 364.14 (32.7%), 363.14 (21.4%), 365.14 (6.7%), 364.15 (2.1 %); Elemental analysis: C, 62.89; H, 6.39; CI, 9.77; N, 7.72; O, 13.23. | ||
General Procedure for the preparation ofXYInt02:A solution of XIntOI and an oxetane aldehyde derivative Y in methanol was stirred for 3 hours at room temperature. Sodium cyano borohydride was added at 0C and the mixture was stirred for another 3 hours at room temperature. The solvent was removed and the residue was diluted with water and extracted with ethyl acetate. The combined organic layer was washed with water, brine solution, dried over sodium sulfate and concentrated under reduced pressure to give the crude compound. Purification by column chromatography with 3% ethyl acetate / hexane yielded XYInt02 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60.6% | With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; In toluene; at 100℃; for 18h;Sealed tube; Inert atmosphere; | Step 2: (cis) (4-(4-chloroindolin- l-yl)thiazol-2-yl) (2,6-dimethylmorpholino) methanone (cis) (4-bromothiazol-2-yl) (2,6-dimethylmorpholino)methanone (step- 1 of compound 45, 1.0 g, 3.28 mmol) and <strong>[41910-64-9]4-chloroindoline</strong> (0.55 g, 3.60 mmol) were added to seal tube containing toluene (25 ml). Sodium tert-butoxide (0.47 g, 4.91 mmol) was added, the nitrogen gas was bubbled through reaction mixture for 15 minutes and tris(dibenzylideneacetone)dipalladium(0) (0.15 g, 0.16 mmol) was added under nitrogen and the tube was sealed. The reaction mixture was heated at 100C for 18 hr under stirring. The progress of reaction was monitored by TLC. The reaction mixture was cooled to 25C and diluted with ethyl acetate (100 ml) and washed with water (25 ml). The organic layer was dried over sodium sulfate filtered and concentrated under reduced pressure to obtain a crude product; which was purified by flash column chromatography using 15% ethyl acetate in hexanes as an eluent to obtain the title compound (0.75 g, 60.6%). MS: m/z 378 (M+l). iHNMR (CDCI3, 400 MHz): delta 7.52 (d, J = 8.8 Hz, 1H), 7.18-7.05 (m, 2H), 6.33 (s, 1H), 5.56 (d, J = 13.2 Hz, 1H), 4.56 (d, J = 13.2 Hz, 1H), 3.99 (t, J = 8.8 Hz, 2H), 3.82-3.66 (m, 2H), 3.24 (t, J = 8.8 Hz, 2H), 3.10 (t, J = 12.8 Hz, 1H), 2.63 (t, J = 12.8 Hz, 1H), 1.41- 1.22 (m, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 72h; | Example 28b Synthesis of 2-[2-(4-chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-methylmorpholin-4-yl)-3H-pyrimidin-4-one 0.975 g of the sodium salt of [4-(2-methylmorpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetic acid (example 1b, step 2b), 0.534 g of <strong>[41910-64-9]4-chloroindoline</strong>, 0.57 ml of pyridine and 15 ml of DMF are placed in a round-bottomed flask, and then 0.9 g of N-[3-(dimethylamino)propyl]-N?-ethylcarbodiimide hydrochloride is added. The reaction mixture is stirred at ambient temperature for 72 hours. The reaction mixture is poured into 50 ml of water, with stirring, and then the solid formed is filtered off through sintered glass and washed 3 times with approximately 15 ml of water, washed with 10 ml of EtOAc and rinsed with twice approximately 5 ml of diisopropyl ether, and the resulting product is left to air-dry under a hood. 2-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-methylmorpholin-4-yl)-3H-pyrimidin-4-one is isolated (0.98 g) and characterized in the form of an off-white solid (yield 71%).LCMS ES+DMSO Tr 1.15; MH+m/z=389Mass Spectrometry:The spectra were obtained on a Waters UPLC-SQD apparatusIonization: positive and/or negative mode electrospray (ES+/-)Chromatographic Conditions: Column: Acquity BEH C18-1.7 mum-2.1×50 mm Solvents: A: H2O (0.1% formic acid) B: CH3CN (0.1% formic acid) Column temperature: 50 C. Flow rate: 1 ml/min Gradient (2 min): from 5 to 50% of B in 0.8 min; 1.2 min: 100% of B; 1.85 min: 100% of B; 1.95: 5% of BAnalytical Results:Retention time Tr (min)=0.82; [M+H]+: m/z 389; [M-H]-: m/z 3871H NMR spectrum (400 MHz): 1.06 (d, J=6.4 Hz, 3H); 2.48 (partially masked m, 1H); 2.80 (m, 1H); 3.19 (t, J=8.7 Hz, 2H); 3.40 to 3.50 (m, 2H); 3.76 (s, 2H); 3.81 (dd, J=3.0 and 11.5 Hz, 1H); 3.93 (m, 1H); 4.03 (m, 1H); 4.20 (t, J=8.7 Hz, 2H); 5.22 (s, 1H); 7.09 (d, J=8.1 Hz, 1H); 7.22 (t, J=8.1 Hz, 1H); 7.97 (d, J=8.1 Hz, 1H); 11.61 (broad s, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 20h; | Step 10b, Example 25b: (-)-2-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-hydroxymethylmorpholin-4-yl)-3H-pyrimidin-4-one In a 25 ml round-bottomed flask, 71 mg of the sodium salt of [4-(2-hydroxymethylmorpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetic acid (example 25b, step 9b) and 38 mg of <strong>[41910-64-9]4-chloro-2,3-dihydro-1H-indole</strong> are placed in 1 ml of dimethylformamide and 0.24 ml of pyridine, and then 57 mg of N-[3-(dimethylamino)propyl]-N?-ethylcarbodiimide hydrochloride are added. The reaction medium is stirred at ambient temperature for 20 h, then evaporated, water is added, and the resulting mixture is triturated. The solid formed is filtered off, and rinsed successively with water then with diisopropyl ether, with methylene chloride and then with pentane. The resulting solid is dried under vacuum for 2 h. (-)-2-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-hydroxymethylmorpholin-4-yl)-3H-pyrimidin-4-one (62 mg) is isolated in the form of a pulverulent solid (yield=63%).Mass Spectrometry:The spectra were obtained on a Waters UPLC-SQD apparatusIonization: positive and/or negative mode electrospray (ES+/-)Chromatographic Conditions: Column: Acquity BEH C18-1.7 mum-2.1×50 mm Solvents: A: H2O (0.1% formic acid) B: CH3CN (0.1% formic acid) Column temperature: 50 C. Flow rate: 1 ml/min Gradient (2 min): from 5 to 50% of B in 0.8 min; 1.2 min: 100% of B; 1.85 min: 100% of B; 1.95: 5% of BAnalytical Results:Retention time Tr (min)=0.66; [M+H]+: m/z 405; [M-H]-: m/z 4031H NMR spectrum (400 MHz): 2.58 (partially masked m, 1H); 2.83 (m, 1H); 3.19 (t, J=8.7 Hz, 2H); 3.27 to 3.52 (partially masked m, 4H); 3.77 (s, 2H); 3.82 to 3.96 (m, 2H); 4.12 (m, 1H); 4.21 (t, J=8.7 Hz, 2H); 4.71 (t, J=6.1 Hz, 1H); 5.20 (s, 1H); 7.09 (d, J=7.9 Hz, 1H); 7.22 (t, J=7.9 Hz, 1H); 7.97 (d, J=7.9 Hz, 1H); 11.61 (broad s, 1H)Optical rotation: alphaD=-22 C.=0.351 mg/0.5 ml in DMSO |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 20h; | Step 11b, Example 26b: (+)-2-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-hydroxymethylmorpholin-4-yl)-3H-pyrimidin-4-one In a 25 ml round-bottomed flask, 42 mg of the sodium salt of [4-(2-hydroxymethylmorpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetic acid (example 25b, step 9b) and 22 mg of <strong>[41910-64-9]4-chloro-2,3-dihydro-1H-indole</strong> are placed in 1 ml of dimethylformamide and 0.2 ml of pyridine, and then 33 mg of N-[3-(dimethylamino)propyl]-N?-ethylcarbodiimide hydrochloride are added. The reaction medium is stirred at ambient temperature for 20 h, then evaporated, water is added, and the resulting mixture is triturated. The solid formed is filtered off, and rinsed successively with water, then with diisopropyl ether, with methylene chloride and then with pentane. The resulting solid is dried under vacuum for 2 h. (+)-2-[2-(4-Chloro-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(2-hydroxymethylmorpholin-4-yl)-3H-pyrimidin-4-one is isolated (18 mg) in the form of a pulverulent solid (yield=31%).Mass Spectrometry:The spectra were obtained on a Waters UPLC-SQD apparatusIonization: positive and/or negative mode electrospray (ES+/-)Chromatographic Conditions: Column: Acquity BEH C18-1.7 mum-2.1×50 mm Solvents: A: H2O (0.1% formic acid) B: CH3CN (0.1% formic acid) Column temperature: 50 C. Flow rate: 1 ml/min Gradient (2 min): from 5 to 50% of B in 0.8 min; 1.2 min: 100% of B; 1.85 min: 100% of B; 1.95: 5% of BAnalytical Results:Retention time Tr (min)=0.66; [M+H]+: m/z 405; [M-H]-: m/z 4031H NMR spectrum (400 MHz): 2.58 (partially masked m, 1H); 2.83 (m, 1H); 3.19 (t, J=8.7 Hz, 2H); 3.27 to 3.52 (partially masked m, 4H); 3.77 (s, 2H); 3.82 to 3.96 (m, 2H); 4.12 (m, 1H); 4.21 (t, J=8.7 Hz, 2H); 4.71 (t, J=6.1 Hz, 1H); 5.20 (s, 1H); 7.09 (d, J=7.9 Hz, 1H); 7.22 (t, J=7.9 Hz, 1H); 7.97 (d, J=7.9 Hz, 1H); 11.61 (broad s, 1H)Optical rotation: alphaD=+19 C.=0.950 mg/0.5 ml in DMSO |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39 mg | With trimethylaluminum; In tetrahydrofuran; toluene; at 90℃; for 4h; | Step 2d: 2 ml of toluene, 90 mg of ethyl (1-cyclopropyl-4-morpholin-4-yl-6-oxo-1,6-dihydropyrimidin-2-yl)acetate and, finally, dropwise, 0.55 ml of a 2M solution of trimethylaluminum in toluene are successively added to a solution of 113 mg of <strong>[41910-64-9]4-chloroindoline</strong> in 4 ml of tetrahydrofuran. The reaction mixture is heated at 90 C. for 4 hours, and then cooled to ambient temperature, and 5 ml of methanol are added. After the addition of 10 g of silica, the reaction mixture is concentrated under reduced pressure. After purification by silica column chromatography (solid deposit), elution being carried out with a mixture of dichloromethane and methanol (100/0 then 98/02 V/V), 39 mg of 2-[2-(4-chloro-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-cyclopropyl-6-(morpholin-4-yl)pyrimidin-4(3H)-one are obtained in the form of a white solid, the characteristics of which are the following:1H NMR spectrum (400 MHz): 0.83 (m, 2H); 1.07 (m, 2H); 2.69 (m, 1H); 3.18 (t, J=8.6 Hz, 2H); 3.36 (m, 4H); 3.55 (m, 4H); 4.18 (s, 2H); 4.23 (t, J=8.6 Hz, 2H); 5.27 (s, 1H); 7.09 (d, J=8.1 Hz, 1H); 7.21 (t, J=8.1 Hz, 1H); 7.98 (d, J=7.9 Hz, 1H)Mass spectrometry: method ARetention time Tr (min)=0.85;[M+H]+: m/z 415; [M-H]-: m/z 413 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
23% | General procedure: 5.1.25. 7-Fluoro-5-(methylsulfanyl)-2,3-dihydro-1H-indole (16f) To a stirred solution of potassium thiocyanate (14.0 g, 145 mmol) in MeOH (150 mL) was added bromine (3.80 mL, 72.3 mmol) dropwise at 0 C under N2 atmosphere. After the mixture was stirred for 15 min, a solution of compound 15f (9.00 g, 65.7 mmol) in MeOH (100 mL) was added and the resulting mixture was stirred at room temperature for 3 h. A solution of potassium hydroxide (18.4 g, 329 mmol) in water (120 mL) was added slowly to the mixture followed by stirring at 43 C for further 30 min. The reaction mixture was cooled to 10 C, and then iodomethane (4.10 mL, 65.7 mmol) was added. The resulting mixture was stirred at room temperature for 30 min. After the mixture was concentrated under reduced pressure, the residue was partitioned between CH2Cl2 and water. The organic layer was separated, dried, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (petroleum ether/CH2Cl2 = 2/1 to 1/1) to give the title compound (2.80 g, 23%). 1H NMR (400 MHz, CDCl3) delta 2.42 (3H, s), 3.05 (2H, t, J = 8.4 Hz), 3.62 (2H, t, J = 8.4 Hz), 6.85 (1H, d, J = 10.8 Hz), 6.93 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile; at 40℃; for 16h; | General procedure: to a suspension of iv (1mmol) in acetonitrile (10ml) was added 5-fluoroindoline (1.2mmol). The reaction mixture was stirred at 40C for 16h and then evaporated to dryness under reduced pressure. Water (10mL) and diethylether (15mL) were added and the resulting mixture was stirred for 5min. The precipitate formed was filtered off and dried to give 7 (86%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-Amyl nitrite; In hexane; at 20℃; for 0.5h; | General procedure: To the appropriate cyclic amine (20 mmol) in hexane (15 mL) amyl nitrite (60 mmol, 7 g, 8 mL) was added in one portion. The resulting mixture was stirred for 30 min at room temperature. The precipitated solid was collected by filtration, washed with hexane, dried and used for preparation of corresponding N-aminoindolines 3a-d and N-amino-1,2,3,4-tertahydroquinolines 7a,b without purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.3 g | In water; at 105℃; for 15h; | To a mixture of <strong>[41910-64-9]4-chloroindoline</strong> (3 g, 19.53 mmol) in H20 (3 mL) was added 2- hydroxyacetonitrile (1.988 mL, 20.51 mmol). The reaction was heated at 105 C for 15 h. The mixture was diluted with EtOAc. The organics were washed with H20, dried over Na2S04, filtered, and concentrated. The residue was purified by silica gel column chromatography to give the title compound (3.3 g). LCMS m/z = 192.8 [M+H]+; NMR (400 MHz, CD3OD) delta ppm 3.02 (t, J = 8.2 Hz, 2H), 3.46 (t, J = 8.2 Hz, 2H), 4.28 (s, 2H), 6.60 (d, J = 2.1 Hz, 1H), 6.76 (d, J = 8.0Hz, 1H), 7.09 (t, J = 8.0 Hz, 1H). |
In water; at 105℃; for 15h; | To a suspension of <strong>[41910-64-9]4-chloroindoline</strong> (3 g, 19.53 mmol) in H2O (3 mL) was added 2-hydroxyacetonitrile (1.988 mL, 20.51 mmol). The reaction was heated at 105 C for 15 h. The mixturewas diluted with EtOAc and the organic portion washed with H2O, dried over Na2SO4, filtered, andconcentrated. The residue was purified by silica gel column chromatography to give the title compound(3.3 g). LCMS m/z = 192.8 [M+H]+; 1H NMR (400 MHz, CD3OD) delta ppm 3.02 (t, 2H, J = 8.2 Hz), 3.46 (t, 2H, J= 8.2 Hz), 4.28 (s, 2H), 6.60 (d, 1H, J = 2.1 Hz), 6.76 (d, 1H, J = 8.0 Hz), 7.09 (t, 1H, J = 8.0 Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A solution of an HCl salt of Intermediate JB-2 (35 mg, 0.11 mmol) in DCE (0.50 mL) was slowly added to a stirred solution of sulfurisocyanatidic chloride (0.014 mL, 0.16 mmol) in DCE (0.25 mL) at 0C and the reaction mixture was allowed to stir at 0C for 1 h. The reaction mixture was treated with a solution of TEA (0.049 mL, 0.35 mmol) in DCE (0.25 mL), stirred at 0C for 5 minutes and then added to a solution of 4- chloroindoline (33.5 mg, 0.218 mmol) in DCE (0.25 mL). The reaction was sealed, shaken at rt for 2h, concentrated and then purified by preparative HPLC to yield the title compound. LC-MS retention time = 2.70 min; m/z = 543.2 [M+H]+. (Column: Waters BEH C18, 2.0 x 50 mm, 1.7-muiotaeta particles. Solvent A = 95% Water : 5% MeOH : 10 mM NH4OAc. Solvent B = 5% Water : 95% MeOH : 10 mM NH4OAc. Flow Rate = 0.5 mL/min. Start % B = 0. Final % B = 100. Gradient Time = 3 minutes, then a 0.5-minute hold at 100% B. Wavelength = 220). 1H NMR (500 MHz, DMSO-d6) delta 7.30 - 7.25 (m, 1H), 7.16 - 7.07 (m, 5H), 7.02 - 6.98 (m, 2H), 6.96 - 6.92 (m, 2H), 6.71 (d, J=7.3 Hz, 2H), 6.59 (d, J=8.4 Hz, 1H), 4.31 - 4.25 (m, 1H), 4.20 - 4.13 (m, 1H), 4.12 - 4.06 (m, 1H), 3.79 (s, 3H), 3.07 (s, 3H), 3.07 - 3.01 (m, 2H), 2.74 - 2.69 (m, 1H), 2.44 (dd, J=13.6, 7.7 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: Initially a 2.5 dram reaction vial was charged with 60% sodium hydride (0.028 g, 0.700 mmol) and salicylamide (0.072 g, 0.525 mmol) in DMF (2 mL).The mixture was allowed to stir at room temperature for 1 hour.4-Chloro-6-ethoxy-2- (pyridin-3-yl) quinazoline (0.100 g, 0.350 mmol) was then added to the mixture and the reaction was allowed to proceed overnight at room temperature.LC-MS analysis of the crude mixture showed that the formed product was about 85% and 10% remained as starting material. Water (30 mL) was added to the mixture and the product was extracted with chloroform (3 × 15 mL). The combined organic layers were dried (Na 2 SO 4), filtered and concentrated. The crude product was purified by ISCO (silica gel, 97.5: 2.5 CH2 Cl2 / MeOH; 12 g column) to afford 13.9 mg of the desired product as a white solid (10.3%). |
Tags: 41910-64-9 synthesis path| 41910-64-9 SDS| 41910-64-9 COA| 41910-64-9 purity| 41910-64-9 application| 41910-64-9 NMR| 41910-64-9 COA| 41910-64-9 structure
[ 1210734-76-1 ]
4,6-Dichloroindoline hydrochloride
Similarity: 0.96
[ 52537-00-5 ]
6-Chloro-2,3-dihydro-1H-indole
Similarity: 0.89
[ 90562-34-8 ]
7-Chloro-1,2,3,4-tetrahydroquinoline hydrochloride
Similarity: 0.84
[ 90562-35-9 ]
7-Chloro-1,2,3,4-tetrahydroquinoline
Similarity: 0.84
[ 1210734-76-1 ]
4,6-Dichloroindoline hydrochloride
Similarity: 0.96
[ 52537-00-5 ]
6-Chloro-2,3-dihydro-1H-indole
Similarity: 0.89
[ 118289-55-7 ]
6-Chloro-5-(2-chloroethyl)indolin-2-one
Similarity: 0.77
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