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CAS No. : | 588-22-7 | MDL No. : | MFCD00004303 |
Formula : | C8H6Cl2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SNYRXHULAWEECU-UHFFFAOYSA-N |
M.W : | 221.04 | Pubchem ID : | 11495 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 49.53 |
TPSA : | 46.53 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) : | -5.65 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 2.81 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 2.21 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 2.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.12 |
Solubility : | 0.166 mg/ml ; 0.000751 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.44 |
Solubility : | 0.0795 mg/ml ; 0.00036 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.16 |
Solubility : | 0.154 mg/ml ; 0.000698 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H317-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 |
---|---|---|
97% | With sodium hydroxide In methanol at 20℃; for 1 h; | General procedure: To a stirred solution of 4j (2.5 g, 9.8 mmol) in MeOH (30 mL) was added 3N NaOH solution (13.1 mL, 39.3 mmol). After being stirred at room temperature for 1 h, the mixture was diluted with water (100 mL), acidified with 3N HCl, and extracted with dichloromethane (100 mL × 2). The organic layer was washed with brine, dried over anhydrous sodium sulfate, and concentrated in vacuo to give the title compound (2.12 g, 97percent yield) . 1H NMR (300MHz, DMSO-d6) δ 7.49(d, J = 8.8 Hz, 1H), 7.21 (s, 1H), 6.92 (d, J = 8.8 Hz, 1H),4.73 (s, 2H). |
75% | With lithium hydroxide monohydrate In tetrahydrofuran; water at 0 - 20℃; for 1 h; | To a solution of ethyl 2-(3, 4-dichlorophenoxy) acetate (1 .5g 6.04mmol, 1 equiv) in THF (15 mL), water (5 mL) at 0 °C was added UOH.H20 (0.62 g, 15.1 mmol 2.5 equiv) and the reaction mixture was stirred at room temperature for 1 h. After consumption of the starting material (TLC, 5 percent Methanol in DCM), THF was removed under vacuum and the reaction mixture was diluted with water (10 mL) followed by extraction with Et20 (20 mL). The aqueous layer was acidified with 1 N HCI upto pH 3 and the precipitated product was filtered through a cintered funnel, washed with ice-cold water (10 mL) and dried under high vacuum to give 2-(3,4-dichlorophenoxy)acetic acid (1 g, 75percent yield) as white solid. LCMS (ES) m/z = 220.0 [M+H]+. NMR (400 MHz, DMSO- de) δ ppm 4.72 (s, 2 H), 6.92 - 6.95 (m, 1 H), 7.21 (d, J = 8.8 Hz, 1 H), 7.51 (d, J = 9.6 Hz, 1 H), 13.05 (bs, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentachloride; In dichloromethane;Reflux; | General procedure: To a solution of phosphorus pentachloride (0.126 g, 0.610 mmol) in dichloromethane (11 mL), phenoxyacetic acid (0.092 g, 0.610 mmol) was added with stirring and the mixture refluxed for 30-40 minutes. After cooling, 4-methyl-1,2,5-oxadiazol-3-amine (0.060 g, 0.610 mmol) was added and the solution refluxed for 2-2.5 hours. The solvent was removed under reduced pressure and the residue quenched with water (50 mL). The solid was collected by vacuum filtration and washed with saturated sodium bicarbonate solution followed by water to afford compound 19 (0.103 g, 73%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sulfuric acid; at 20℃; for 20h; | Step 11A: (3,4-Dichloro-phenoxy)-acetic acid allyl ester To a solution of commercially available <strong>[588-22-7](3,4-dichloro-phenoxy)-acetic acid</strong> (2.65 g, 12.0 mmol) in allyl alcohol (12.0 cm3, 180 mmol) at ambient temperature under an atmosphere of dry nitrogen was added 4 drops concentrated sulfuric as a catalyst. The solution was stirred at ambient temperature for 20 hours and the volatile fractions removed in vacuo. The residue was dissolved in ethyl ether (50 cm3), washed with water (25 cm3), washed with saturated sodium bicarbonate (25 cm3), washed with brine (25 cm3), dried over magnesium sulfate, vacuum filtered and the filtrate volatile fractions removed in vacuo to afford the title compound as a colorless viscous oil (3.02 g, 96.8%) with positive ion ESI (M+H) +261.3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With borane; In tetrahydrofuran; | PREPARATION 13 2-(3,4-Dichlorophenoxy)ethanol The title compound was prepared by reduction of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (Aldrich, 96% pure) with borane in tetrahydrofuran (Aldrich, 1M solution) using the procedure of N. M. Yoon, et al. in J. Org. Chem 38(#16) p. 2786 (1973). The yield was 91% of theory. |
91% | With borane; In tetrahydrofuran; | Preparation 15 2-(3,4-Dichlorophenoxy)ethanol. The title compound was prepared by reduction of 2- (3-4-dichlorophenoxy)acetic acid (Aldrich, 96% pure) with borane in tetrahydrofuran (Aldrich/M solution) using the procedure of N.M. Yoon, et al. in J. Org. Chem 38(#16)p.2786 (1973). The yield was 91% of theory. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.42 g (78%) | EXAMPLE 13 (+-)-trans-N-methyl-N-[2-(4-morpholinyl)cyclohexyl](3,4-dichlorophenoxy)acetamide monohydrochloride The title compound was prepared according to the method described in Example 2, using <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (2.51 g, 11 mmol), and (+-)-trans-N-methyl-N-[2-(4-morpholinyl)cyclohexyl]amine prepared in Example 12 (2 g, 10 mmol). The crude product, which precipitated without the addition of any diethyl ether, was recrystallized from hot methanol. Yield 3.42 g (78%). Proton and carbon-13 NMR data in accord. Elemental analysis: Calcd. for C19 H27 N2 O3 Cl3: C 52.13, H 6.22, N 6.40%; Found C 52.10, H 6.12, N 6.38%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.9 g (65%) | EXAMPLE 16 (+-)-trans-N-methyl-N-{2-[bis(2-methoxyethyl)amino]cyclohexyl}(3,4-dichlorophenoxy)acetamide monohydrochloride The title compound was prepared according to the method described in Example 2, using <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (2.14 g, 9.7 mmol) and (+-)-trans-N-methyl-N-{2-bis(2-methoxyethyl)amino]cyclohexyl}amine prepared in Example 15 (2.25 g, 9.2 mmol). The crude product was recrystallized from hot methanol. Yield 2.9 g (65%). Carbon-13 NMR data in accord. Elemental analysis: Calcd. for C21 H33 N2 O4 Cl3: C 52.13, H 6.87, N 5.79%; Found C 51.99, H 6.93, N 5.81%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 18 (+-)-trans-N-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolinyl)cyclohexyl](3,4-dichlorophenoxy)acetamide monohydrochloride The title compound was prepared according to the method described in Example 2, using <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (2.14 g, 9.7 mmol) and (+-)-trans-N-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolinyl)cyclohexyl]amine prepared in Example 17 (2.25 g, 9.2 mmol). The crude product was recrystallized from hot methanol, to give the title compound which was slightly hygroscopic. Yield 3.19 g (72%). Carbon-13 NMR data in accord. Elemental analysis: Calcd. for C24 H29 N2 O2 Cl3: C 59.58, H 6.04, N 5.79%; Found C 57.69, H 6.14, N 5.56%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.2 g (60%) | EXAMPLE 9 [(+-)-(1alpha,2beta,4beta,5beta)]-N-methyl-N-[4,5-dimethoxy-2-(1-pyrrolidinyl)cyclohexyl](3,4-dichlorophenoxy)acetamide monohydrochloride The title compound was prepared according to the method described in Example 2, using <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (0.91 g, 4 mmol) and (+-)-(1alpha,2beta,4beta,5beta)]-N-methyl-N-[4,5-dimethoxy-2-(1-pyrrolidinyl)cyclohexyl]amine prepared in Example 7 (1 g, 4 mmol). The product was washed with diethyl ether. Yield 1.2 g (60%). Elemental analysis: Calcd. for C21 H31 N2 O4 Cl3: C 52.35, H 6.48, N 5.81%, Found C 52.15, H 6.52, N 5.75%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.9 g (62%) | EXAMPLE 3 (+-)-trans-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl](3,4-dichlorophenoxy)acetamide monohydrochloride The title compound was prepared according to the method described in Example 2, using <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (2.34 g, 11 mmol) and (+-)-trans-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]amine prepared in Example 1 (2 g, 11 mmol). The crude product, which started to precipitate before the addition of the diethyl ether, was recrystallized from hot dichloromethane. Yield 2.9 g (62%). Elemental analysis: Calcd. for C19 H27 N2 O2 Cl3. CH2 Cl2: C 47.41, H 5.77, N 5.53 Cl 34.98%; Found C 47.86, H 5.79, N 5.53, Cl 35.96%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In thionyl chloride; chloroform; | (ii) 3,4-Dichlorophenoxyacetic acid (2.62 g, 12 mmol) is refluxed in thionyl chloride (10 mL) under nitrogen for 1 hour. After stirring at room temperature for a further hour, the thionyl chloride is removed in vacuo to leave an orange oil, which is dissolved in chloroform (10 mL). The acid chloride solution is refluxed for 12 hours with a solution of (+-)-trans-[2-(1-pyrrolidinyl)]cyclohexanol (2 g, 12 mmol) in chloroform (5 mL) under nitrogen. Ether (40 mL) is added to the cooled mixture, the mixture is stirred for 30 min., and the crude product is filtered off (3.61 g) and washed with ether. It is recrystallized from the minimum volume of hot methanol/ether to yield the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1,1'-carbonyldiimidazole; In dichloromethane; ethyl acetate; acetonitrile; | Example 1 1-[(3,4-Dichlorophenoxy)acetyl]-2-(1-pyrrolidinylmethyl)piperidine fumarate (1:1) To a solution of <strong>[588-22-7]3,4-dichlorophenoxyacetic acid</strong> (0.98g) in acetonitrile (20ml) was added a solution of carbonyldiimidazole (0.73g) in warm acetonitrile (10ml) followed after 10min by a solution of 2-(1- pyrrolidinylmethyl)-piperidine (0.75g) in acetonitrile (5ml). The mixture was stirred overnight at room temperature, the solvent was removed in vacuo and the residue was dissolved in dichloromethane. After washing with 2N sodium carbonate solution and water, the dried (MgSO4) solvent was removed and the residual oil (1.2g) was purified by chromatography on alumina (50g. Type UGI) eluding with ether:hexane (2:1) and (3:1) to give the free base of the title compound as an oil (0.55g). The base (0.5g) was dissolved in ether and treated with a solution of fumaric acid in ethyl acetate to give the title compound as a solid, (0.61g) m.p. 177-8 decomp. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; at 20℃; for 5h; | General procedure: Compound 4 (30mg, 0.13mmol) was mixed with diisopropyl ethylamine (22.6muL, 0.13mmol), HBTU (49mg, 0.13mmol), and carboxylic acid (26.8mg, 0.13mmol) and the reaction was stirred at rt for 5h. After the mixture was concentrated, the crude sample was directly purified by CC (5-10% NH4OH in propanol, silica gel) to give 6 as a colorless oil (18.2mg, 0.043mmol, 33%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20℃; for 24h; | General procedure: In each 200 muL well of a microtiter plate, a mixture of diisopropyl ethylamine (5.0 muL, 180.0mM solution in DMSO), HBTU (5 muL, 90mM solutionin DMSO), a carboxylic acid (10.0 muL, 30.0mM solution in DMSO) and a scaffold (compound 1and 2 ) (10.0muL, 30.0mM solution in DMSO) was shaken at rt for 24 h and analyzed by ESI-MS (or TLC) to verify the presence of the desired product. Each reaction mixture was diluted with H2O and transferred to another 96-well microtiter plate to make a 20 mM solution per each desired molecule (based on 100% conversion of amine) for the enzymatic assay directly without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | In trichlorophosphate; for 4h;Reflux; | General procedure: A solution of 5j (2.4 g, 11.0 mmol) and thiosemicarbazide (2.0 g, 22.0 mmol) in phosphorus oxychloride (30 mL) was stirred at reflux for 4 h. After cooling,water (50 mL) was added. After being stirred at reflux for 12 h, the mixture was cooled to room temperature and neutralized with 5N NaOH. The resulting solid was separated by filtration, washed with water, and dried in vacuo to give the titlec ompound (2.9 g, 95% yield). 1H NMR (300 MHz, DMSOd6)delta 7.52 (d, J = 9.0 Hz, 1H), 7.36 (s, 1H), 7.03 (d, J = 9.0Hz, 1H), 5.31 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With sodium hydroxide; In methanol; at 20℃; for 1h; | General procedure: To a stirred solution of 4j (2.5 g, 9.8 mmol) in MeOH (30 mL) was added 3N NaOH solution (13.1 mL, 39.3 mmol). After being stirred at room temperature for 1 h, the mixture was diluted with water (100 mL), acidified with 3N HCl, and extracted with dichloromethane (100 mL × 2). The organic layer was washed with brine, dried over anhydrous sodium sulfate, and concentrated in vacuo to give the title compound (2.12 g, 97% yield) . 1H NMR (300MHz, DMSO-d6) delta 7.49(d, J = 8.8 Hz, 1H), 7.21 (s, 1H), 6.92 (d, J = 8.8 Hz, 1H),4.73 (s, 2H). |
75% | With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 0 - 20℃; for 1h; | To a solution of ethyl 2-(3, 4-dichlorophenoxy) acetate (1 .5g 6.04mmol, 1 equiv) in THF (15 mL), water (5 mL) at 0 C was added UOH.H20 (0.62 g, 15.1 mmol 2.5 equiv) and the reaction mixture was stirred at room temperature for 1 h. After consumption of the starting material (TLC, 5 % Methanol in DCM), THF was removed under vacuum and the reaction mixture was diluted with water (10 mL) followed by extraction with Et20 (20 mL). The aqueous layer was acidified with 1 N HCI upto pH 3 and the precipitated product was filtered through a cintered funnel, washed with ice-cold water (10 mL) and dried under high vacuum to give 2-(3,4-dichlorophenoxy)acetic acid (1 g, 75% yield) as white solid. LCMS (ES) m/z = 220.0 [M+H]+. NMR (400 MHz, DMSO- de) delta ppm 4.72 (s, 2 H), 6.92 - 6.95 (m, 1 H), 7.21 (d, J = 8.8 Hz, 1 H), 7.51 (d, J = 9.6 Hz, 1 H), 13.05 (bs, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20℃; for 24h; | General procedure: In each 200 muL well of a microtiter plate, a mixture of diisopropyl ethylamine (5.0 muL, 180.0mM solution in DMSO), HBTU (5 muL, 90mM solutionin DMSO), a carboxylic acid (10.0 muL, 30.0mM solution in DMSO) and a scaffold (compound 1and 2 ) (10.0muL, 30.0mM solution in DMSO) was shaken at rt for 24 h and analyzed by ESI-MS (or TLC) to verify the presence of the desired product. Each reaction mixture was diluted with H2O and transferred to another 96-well microtiter plate to make a 20 mM solution per each desired molecule (based on 100% conversion of amine) for the enzymatic assay directly without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 18h; | To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (0.036 g, 0.161 mmol) in N,N- dimethylformamide (1 mL) was added N,N-diisopropylethylamine (0.064 mL, 0.366 mmol), 1- [bis(dimethylamino)methylene]-lH-l ,2,3-triazolo[4,5- )]pyridinium 3-oxid (0599) hexafluorophosphate (0.061 g, 0.161 mmol) and Example I OC (0.048 g, 0.146 mmol). The reaction was stirred at room temperature for 18 hours and concentrated. HPLC purification (Phenomenex Luna CI 8(2) 5 muiotaeta 100 A AXIA column 250 mm chi 21.2 mm, flow rate 25 mL/minute, 10-80% gradient of acetonitrile in buffer (0.1% trifiuoroacetic acid in water)) afforded the title compound. l NMR (400 MHz, DMSO-i) delta ppm 8.92 (s, 1H), 7.54 (s, 1H), 7.38 (d, J = 8.9 Hz, 2H), 7.28 (d, J = 2.8 Hz, 1H), 7.10 (d, J = 9.0 Hz, 2H), 7.01 (s, 1H), 5.38 (s, 2H), 4.52 (s, 2H), 2,48 (s, 6H). MS (APCI) m/z 496 (M+H)+. | |
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 18h; | To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (0.036 g, 0.16 1 mmol) in N,Ndimethylformamide (1 mL) was added N,N-diisopropylethylamine (0.0 64 mL, 0.3 66 mmol), 1- [bis(dimethylamino)methylenel - 1H- 1,2,3 -triazolo [4,5 -blpyridinium 3-oxid hexafluorophosphate (0.06 1 g, 0.161 mmol) and Example 1OC (0.048 g, 0.146 mmol). The reaction was stirred atroom temperature for 18 hours and concentrated. HPLC purification (Phenomenex Luna C 18(2) 5 jim 100 A AXIATM column 250 mm x 21.2 mm, flow rate 25 mL/minute, 10-80% gradient of acetonitrile in buffer (0.1% trifluoroacetic acid in water)) afforded the title compound. ?H NMR (400 MHz, DMSO-d6) oe ppm 8.92 (s, 1H), 7.54 (s, 1H), 7.38 (d, J = 8.9 Hz, 2H), 7.28 (d, J = 2.8 Hz, 1H), 7.10 (d, J = 9.0 Hz, 2H), 7.01 (s, 1H), 5.38 (s, 2H), 4.52 (s,2H), 2,48 (s, 6H). MS (APCI) m/z 496 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72.3% | With N-ethyl-N,N-diisopropylamine; fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | Example 22A: tert-butyl (3-(2-(3, 4-dichlorophenoxy)acetamido)bicyclo[1.1.1 Jpentan-1- yl) carbamate To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (3.53 g, 15.98 mmol) and tert-butyl (3-aminobicyclo[l. l. l]pentan-l-yl)carbamate (Pharmablock, 3.2 g, 14.53 mmol) in N,N- dimethylformamide (50 mL) was added N,N-diisopropylethylamine (12.69 mL, 72.6 mmol) and fluoro-N,N,N,N-tetramethylformamidinium hexafiuorophosphate (8.28 g, 21.79 mmol) at ambient temperature under nitrogen. The resulting mixture was stirred, diluted with water (300 mL) and extracted with ethyl acetate (3 x 200 mL). The combined organic layer was washed with brine (3 x 100 mL), dried (Na2SC>4), filtered, and concentrated under reduced pressure. The residue was treated with methyl tert-butyl ether (15 mL) and dried under high vacuum to provide 4.2 g (72.3%) of the title compound as a yellow solid. MS (APCI) m/z 402 (M+H)+. |
72.3% | With N-ethyl-N,N-diisopropylamine; fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (3.53 g, 15.98 mmol) and tert-butyl (3-aminobicyclo[1.1.1]pentan-1-yl)carbamate (Pharmablock, 3.2 g, 14.53 mmol) in N,N- dimethylformamide (50 mL) was added N,N-diisopropylethylamine (12.69 mL, 72.6 mmol) and fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate (8.28 g, 21.79 mmol) at ambient temperature under nitrogen. The resulting mixture was stirred, diluted with water (300 mL) and extracted with ethyl acetate (3 x 200 mL). The combined organic layer was washed with brine (3 x 100 mL), dried (Na2SO4) and concentrated under reduced pressure. The residue was treated with methyl tert-butyl ether (15 mL) and dried under high vacuum to provide 4.2 g (72.3%) of the title compound as a yellow solid. MS (APCI) m/z 402 (M+H)+. |
72.3% | With N-ethyl-N,N-diisopropylamine; fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (3.53 g, 15.98 mmol) and teri-butyl (3-aminobicyclo[l.l.l]pentan-l-yl)carbamate (Pharmablock, 3.2 g, 14.53 mmol) in N,N- dimethylformamide (50 mL) was added N,N-diisopropylethylamine (12.69 mL, 72.6 mmol) and fluoro-N,N,N,N-tetramethylformamidinium hexafluorophosphate (8.28 g, 21.79 mmol) at ambient temperature under nitrogen. The resulting mixture was stirred, diluted with water (300 mL) and extracted with ethyl acetate (3 x 200 mL). The combined organic layer was washed with brine (3 x 100 mL), dried (Na2SO/t), filtered, and concentrated under reduced pressure. The residue was treated with methyl tert- butyl ether (15 mL) and dried under high vacuum to provide 4.2 g (72.3%) of the title compound as a yellow solid. MS (APCI) m/z 402 (M+H)+ |
72.3% | With N-ethyl-N,N-diisopropylamine; fluoro-N,N,N',N'-tetramethylformamidinium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | To a solution of 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (3.53 g, 15.98 mmol) and teri-butyl (3-aminobicyclo[l.l.l]pentan-l-yl)carbamate (Pharmablock, 3.2 g, 14.53 mmol) in N,N- dimethylformamide (50 mL) was added N,N-diisopropylethylamine (12.69 mL, 72.6 mmol) and fluoro-N,N,N,N-tetramethylformamidinium hexafluorophosphate (8.28 g, 21.79 mmol) at ambient temperature under nitrogen. The resulting mixture was stirred, diluted with water (300 mL) and extracted with ethyl acetate (3 x 200 mL). The combined organic layer was washed with brine (3 x 100 mL), dried (Na2SO/t) and concentrated under reduced pressure. The residue was treated with methyl teri-butyl ether (15 mL) and dried under high vacuum to provide 4.2 g (72.3%) of the title compound as a yellow solid. MS (APCI) m/z 402 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53.6% | With N-ethyl-N,N-diisopropylamine; HATU; In tetrahydrofuran; N,N-dimethyl-formamide; at 20℃; for 2h; | Example 7 : N,N'-(bicyclo[l.l.l]pentane-l,3-diyl)bis[2-(3,4-dichlorophenoxy)acetamide] (Compound 106) To a suspension of N-(3-aminobicyclo[l. l. l]pentan-l-yl)-2-(3,4- dichlorophenoxy)acetamide hydrochloride (50 mg, 0.148 mmol, Example 6C) in tetrahydrofuran (1 mL)/N,N-dimethylformamide (O. lmL) were added N,N- diisopropylethylamine (0.078 mL, 0.444 mmol) and 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (36.0 mg, 0.163 mmol), followed by l-[bis(dimethylamino)methylene]-lH-l,2,3-triazolo[4,5- Z>]pyridinium 3-oxid hexafluorophosphate (61.9 mg, 0.163 mmol, HATU). The reaction mixture was stirred 2 hours at room temperature. The white solid was filtered and dried to give 40 mg of the title compound (53.6% yield) as a white solid. XH NMR (400 MHz, OMSO-d6) delta ppm 8.71 (s, 2H), 7.54 (d, J = 8.9 Hz, 2H), 7.26 (d, J = 2.9 Hz, 2H), 6.98 (dd, J = 9.0, 3.0 Hz, 2H), 4.49 (s, 4H), 2.27 (s, 6H). MS (ESI+) m/z 505 (M+H)+, MS (ESI+) m/z 546 (M+41)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | Example HOB: N,N'-(bicyclo[3.1.1 ]heptane-l ,5-diyl)bis [2-(3,4-dichlorophenoxy)acetamide The product of Example 11 OA (25 mg, 0.054 mmol) was stirred in trifluoroacetic acid (0.5 mL, 6.49 mmol) at 75 C for 2 hours. The reaction mixture was cooled to ambient temperature and then concentrated in vacuo. To the resulting residue was added N,N- dimethylformamide (2.0 mL), 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (commercially available from Aldrich, 17.9 mg, 0.081 mmol), triethylamine (38 mu, 0.27 mmol) and 1- [bis(dimethylamino)methylene]-lH-l,2,3-triazolo[4,5- )]pyridinium 3-oxid (1067) hexafluorophosphate (30.8 mg, 0.081 mmol, HATU) in sequential order. The reaction mixture was stirred at ambient temperature for 1 hour. The resulting solution was filtered through a glass microfiber frit and purified by preparative HPLC [Waters XBridge CI 8 5 muiotatauiota OBD column, 30 x 100 mm, flow rate 40 mL/minute, 5-100% gradient of acetonitrile in buffer (0.1% TFA)] to give the title compound (16 mg, 0.03 mmol, 56% yield). l NMR (400 MHz, DMSO-c) delta ppm 8.26 (s, 2H), 7.54 (d, J = 8.9 Hz, 2H), 7.23 (d, J = 2.9 Hz, 2H), 6.96 (dd, J = 8.9, 2.9 Hz, 2H), 4.46 (s, 4H), 2.21 - 2.12 (m, 4H), 1.86 - 1.69 (m, 6H). MS (ESI+) m/z 415 (M+H)+. | |
56% | The product of Example 110A (25 mg, 0.054 mmol) was stirred in trifluoroacetic acid (0.5 mL, 6.49 mmol) at 75 C for 2 hours. The reaction mixture was cooled to ambient temperature and then concentrated in vacuo. To the resulting residue was added N,N- dimethylformamide (2.0 mL), 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (commercially available from Aldrich, 17.9 mg, 0.081 mmol), triethylamine (38 mu, 0.27 mmol) and 1-[bis(dimethylamino)methylene]-lH-l ,2,3-triazolo[4,5-]pyridinium 3-oxid hexafluorophosphate (30.8 mg, 0.081 mmol, HATU) in sequential order. The reaction mixture was stirred at ambient temperature for 1 hour. The resulting solution was filtered through a glass microfiber frit and purified by preparative HPLC [Waters XBridge CI 8 5 muetaiota OBD column, 30 x 100 mm, flow rate 40 mL/minute, 5- 100% gradient of acetonitrile in buffer (0.1% trifluoroacetic acid)] to give the title compound (16 mg, 0.03 mmol, 56% yield).JH NMR (400 MHz, DMSO-rfe) delta ppm 8.26 (s, 2H), 7.54 (d, J = 8.9 Hz, 2H), 7.23 (d, J = 2.9 Hz, 2H), 6.96 (dd, J = 8.9, 2.9 Hz, 2H), 4.46 (s, 4H), 2.21 - 2.12 (m, 4H), 1.86 - 1.69 (m, 6H). MS (ESI+) m/z 415 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | To (1 -(3-(4-chlorophenoxy)propyl)pyrrolidin-3-yl)methanamine hydrochloride (0.20 g, 0.65 mmol, 1 equiv) taken in DCM (10 mL) at 0 C was added triethylamine (0.36 mL, 2.68 mmol, 4 equiv) and 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (0.17 g, 0.78 mmol, 1 .2 equiv). After stirring for 5 minutes at 0 C, T3P (50 wt. % in ethyl acetate) (0.58 mL, 0.97 mmol, 1 .5 equiv) was added and the reaction mixture was stirred at room temperature for 16 h. After consumption of the starting material (TLC, 5 % Methanol in DCM), the reaction mixture was diluted with water (5 mL) and extracted with DCM (2 x 10 mL). The combined organic extract was washed with saturated aqueous NaHC03 solution (8 mL) and water (10 mL). The organic phase was dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to give the crude product. The crude material was purified by flash column chromatography using a silica gel column where the product was eluted at 4 - 5 % methanol in DCM. Fractions containing product were concentrated under reduced pressure to give N-((1 -(3-(4-chlorophenoxy)propyl)pyrrolidin- 3-yl)methyl)-2-(3,4-dichlorophenoxy)acetamide (0.057 g, 18 % yield) as brownish sticky solid. LCMS (ES) m/z = 473.1 [M+H]+. NMR (400 MHz, DMSO-d6) delta ppm 1 .34 (bs, 1 H), 1 .79 - 1 .83 (m, 3 H), 2.22 - 2.30 (m, 2 H), 2.48 (m, 5 H), 3.05 - 3.08 (m, 2 H), 3.95 - 3.98 (m, 2 H), 4.51 (s, 2 H), 6.90 - 6.93 (m, 1 H), 6.94 - 6.96 (m, 1 H), 7.20 - 7.21 (m, 1 H), 7.27 (d, J = 12.0 Hz, 2 H), 7.51 (d, J = 12.0 Hz, 1 H), 8.13 (bs, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 1h; | To a solution of the product of Example 323B (30 mg, 0.087 mmol) in N,N- dimethylformamide (0.5 mL) was added 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (21.3 mg, 0.096 mmol), N-[(dimethylamino)-1H-1,2,3-triazolo-[4,5-b]pyridin-1-ylmethylene]-N- methylmethanaminium hexafluorophosphate N-oxide (36.5 mg, 0.096 mmol, HATU) and N,N- diisopropylethylamine (0.076 mL, 0.437 mmol) at ambient temperature. The reaction mixture was stirred for 1 hour and then was purified by preparative HPLC [Waters XBridge C185 mum OBD column, 30 × 100 mm, flow rate 40 mL/minute, 5-100% gradient of acetonitrile in buffer (0.1 % trifluoroacetic acid)] to give the title compound (25 mg, 0.046 mmol, 52% yield). 1H NMR (400 MHz, DMSO-d6) delta ppm 8.80 (s, 1H), 7.90 (d, J = 5.0 Hz, 1H), 7.56 (d, J = 8.9 Hz, 1H), 7.28 (d, J = 2.9 Hz, 1H), 7.23 (d, J = 4.9 Hz, 1H), 7.00 (dd, J = 8.9, 2.9 Hz, 1H), 6.83 (s, 1H), 4.52 (s, 2H), 2.45 (s, 6H), 2.38 (s, 3H); 19F NMR (376 MHz, DMSO-d6) delta ppm -74.55; MS (ESI+) m/z 432 (M+H)+. |
52% | With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 1h; | To a solution of the product of Example 323B (30 mg, 0.087 mmol) in N,N- dimethylformamide (0.5 mL) was added 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (21.3 mg, 0.096 mmol), N-[(dimethylamino)- 1H- 1 ,2,3-triazolo- [4,5-]pyridin- 1 -ylmethylene]-N- methylmethanaminium hexafluorophosphate N-oxide (36.5 mg, 0.096 mmol, HATU) and N,N- diisopropylethylamine (0.076 mL, 0.437 mmol) at ambient temperature. The reaction mixture was stirred for 1 hour and then was purified by preparative HPLC [Waters XB ridge CI 8 5 mupiiota OBD column, 30 x 100 mm, flow rate 40 mL/minute, 5-100% gradient of acetonitrile in buffer (0.1 % trifluoroacetic acid)] to give the title compound (25 mg, 0.046 mmol, 52% yield). JH NMR (400 MHz, DMSO-<) delta ppm 8.80 (s, 1H), 7.90 (d, J = 5.0 Hz, 1H), 7.56 (d, J = 8.9 Hz, 1H), 7.28 (d, J = 2.9 Hz, 1H), 7.23 (d, J = 4.9 Hz, 1H), 7.00 (dd, J = 8.9, 2.9 Hz, 1H), 6.83 (s, 1H), 4.52 (s, 2H), 2.45 (s, 6H), 2.38 (s, 3H); 19F NMR (376 MHz, DMSO-<) delta ppm -74.55; MS (ESI+) m/z 432 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 0 - 20℃; for 0.666667h; | To a suspension of Example 536A (1.159 g, 3.63 mmol), 1- [bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxid hexafluorophosphate (1.519 g, 4.00 mmol, HATU), and triethylamine (1.70 mL, 12.20 mmol) in N,N-dimethylformamide (12 mL) at 0 C was added 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (0.8435 g, 3.82 mmol). The mixture was warmed to room temperature and stirred for 40 minutes. The reaction mixture was diluted with ethyl acetate, washed with 1 N NaOH and brine, dried over Na2SO4, and concentrated. The residue was chromatographed (10-20% CH3OH/CH2Cl2 on a 40 g RediSep silica column) to provide the title compound (1.341 g, 82%). MS (APCI+) m/z 449.1 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; ethyl acetate; at 0 - 27℃; for 12h; | To a mixture of fe/f-butyl 4-aminopiperidine-1 -carboxylate (0.25 g, 1 .248 mmol, 1 equiv), 2-<strong>[588-22-7](3,4-dichlorophenoxy)acetic acid</strong> (0.3 g, 1 .373 mmol, 1 .1 equiv) and triethyl amine (1 .4 ml_, 9.986 mmol, 8.0 equiv) in dichloromethane (10 ml_) was added T3P (50 wt. % in ethyl acetate) (1 .58 ml_, 2.496 mmol, 2.0 equiv) at 0 C. The reaction mixture was allowed to warm to 27 C and stirred for 12 h. The progress of the reaction was monitored by TLC. After completion of reaction, the reaction mixture was diluted with dichloromethane (50 ml_), washed with water (2 x 30 ml_), brine (30 ml_), dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to give the crude product. The crude product was purified by silicagel column chromatography (Combiflash) using 5% methanol in dichloromethane as eluent to obtain the title compound fe/f-butyl 4-(2-(3,4-dichlorophenoxy)acetamido)piperidine-1 -carboxylate (0.42 g, 84% yield) as off white gum. LCMS (ES) m/z = 303.1 [(M+H)-(Boc group)]+. NMR (400 MHz, CDCI3): delta ppm 1 .35 - 1 .38 (m, 2 H), 1 .45 (s, 9 H), 1 .90 - 1 .93 (m, 2 H), 2.87 (bs, 2 H), 4.03 - 4.04 (m, 3 H), 4.44 (s, 2 H), 6.30 (d, J = 7.6 Hz, 1 H), 6.76 - 6.79 (m, 1 H), 7.04 (d, J = 2.4 Hz, 1 H), 7.37 (d, J = 8.8 Hz, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 1h; | Methyl trans-4-aminocyclohexanecarboxylate (0.6 g, 3.82 mmol, AMRI), 2-(3,4-dichlorophenoxy)acetic acid (0.886 g, 4.01 mmol, Aldrich) and trimethylamine (2.13 mL, 15.27mmol) were combined with N,N-dimethylformamide (10 mL), and the mixture was stirred atambient temperature. 1 -[Bis(dimethylamino)methylene] - 1H- 1 ,2,3-triazolo[4,5-b]pyridinium 3- oxid hexafluorophosphate (HATU, 1.74 1 g, 4.58 mmol) was added. After stirring for 1 hour, the reaction mixture was filtered through a glass microfiber frit and purified by preparative HPLC [YMC TriArtTM C18 Hybrid 20 jim column, 25 x 150 mm, flow rate 80 mL/minute, 5-100%gradient of acetonitrile in buffer (0.025 M aqueous ammonium bicarbonate, adjusted to pH 10 with ammonium hydroxide)] to give the title compound (1.1 g, 3.05 mmol, 80 % yield). MS (ESf?) m/z 360 (M+H)t |
Tags: 588-22-7 synthesis path| 588-22-7 SDS| 588-22-7 COA| 588-22-7 purity| 588-22-7 application| 588-22-7 NMR| 588-22-7 COA| 588-22-7 structure
[ 7417-89-2 ]
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[ 17199-34-7 ]
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[ 7417-89-2 ]
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H400 | Very toxic to aquatic life |
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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