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CAS No. : | 175883-60-0 | MDL No. : | MFCD04039888 |
Formula : | C7H8BClO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VUTJHOWRPUPHIG-UHFFFAOYSA-N |
M.W : | 186.40 | Pubchem ID : | 3247522 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.77 |
TPSA : | 49.69 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 : | No |
Log Kp (skin permeation) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | -0.1 |
Consensus Log Po/w : | 0.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.13 |
Solubility : | 1.37 mg/ml ; 0.00734 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.08 |
Solubility : | 1.56 mg/ml ; 0.00834 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.73 mg/ml ; 0.00927 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
With pyridine; copper diacetate; In methanol; at 70℃; | [00856] Step 5 : Preparation of 4-[(Aminocarbonyl)amino]-1-(3-chloro-4- methoxyphenyl)-N-(2, 4-dimethoxybenzyl)-1 H-pyrazole-3-carboxamide; [00858] The product of Step 4 (0.250 g, 0.783 mmol), 3-chloro-4- methoxyphenylboronic acid (0.146 g, 0.783 mmol), copper (li) acetate (0.014 g, 0.078 mmol) and pyridine (0.093 g, 1.17 mmol) were combined in MeOH (3 mL) and heated overnight at 70 C. The reaction was evaporated, partitioned between EtOAc and 1 N HCI and the EtOAc layer was removed to give a brown oil. The product was purified on silica gel, eluting with 5% MeOH/CH2CI2 to give the product as a foam.'H NMR (300 MHz, CDCI3) : No. 3.79 (s, 3 H), 3.86 (s, 3 H), 3.92 (s, 3 H), 4.53 (d, 2 H), 5.06 (m, 2 H), 6.46 (m, 2 H), 6.94 (m, 1 H), 7.21 (m, 1 H), 7.34 (m, 1 H), 7.48 (m, 1 H), 7.78 (m, 1 H), 8.43 (s, 1 H), 8.93 (s, 1 H); MS (ESI+) for C2, H22CINsO5 m/z 460.0 (M+H) +. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | EXAMPLE 13 5-(3-Chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)-4-methylthiophene-2-carbaldehyde Starting from 2-(3-bromo-5-iodo-4-methylthien-2-yl)-1,3-dioxolane (2.5 g, 6.7 mmol) and <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (1.5 g, 8.0 mmol) in place of 4-methoxyphenylboronic acid (Step 1), and substituting 4-methoxyphenylboronic acid in place of 3-methoxyphenylboronic acid (Step 2), the title compound (0.41 g, 75%) was synthesised in essentially the same manner as described in Example 1. 1H NMR (DMSO-d6, 500 MHz) delta 2.09 (s, 3H, ArC3), 6.90 (d, J=9 Hz, 2H, Ar), 7.09 (d, J=8 Hz, 1H, Ar), 7.29 (d, J=9 Hz, 2H, Ar), 7.37 (m, 1H, Ar), 7.54 (d, J=2 Hz, 1H, Ar), 9.50 (s, 1H, CO), 9.83 (ex s, 1H, ArO), 10.7 (ex s, 1H, ArO). MS (ESI) m/z 345 ([M+H]+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 7 3-(3-Chloro-4-hydroxyphenyl)-5-(4-hydroxyphenyl)-4-methylthiophene-2-carbaldehyde Starting from 2-[3-bromo-5-(4-methoxyphenyl)-4-methylthien-2-yl]-1,3-dioxolane (1.1 g, 3.0 mmol, made in Example 1, Step 1) and substituting <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (0.67 g, 3.6 mmol) in place of 3-methoxyphenylboronic acid (Step 2), the title compound (0.20 g, 36%, m.p. 234-36 C.) was synthesised in essentially the same manner as described in Example 1, Steps 2-4. 1H NMR (DMSO-d6, 500 MHz) delta 2.08 (s, 3H, ArC3), 6.89 (d, J=9 Hz, 2H, Ar), 7.09 (d, J=8 Hz, 1H, Ar), 7.26 (m, 1H, Ar), 7.40 (d, J=9 Hz, 2H, Ar), 7.49 (d, J=2 Hz, 1H, Ar), 9.50 (s, 1H, CHO), 9.92 (ex s, 1H, ArO), 10.6 (ex s, 1H, ArO). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 10 3-(3-Chloro-4-hydroxyphenyl)-5-(3-fl uoro-4-hydroxyphenyl)-4-methylthiophene-2-carbaldehyde Starting from 2-[3-bromo-5-(3-fluoro-4-methoxyphenyl)-4-methylthien-2-yl]-1,3-dioxolane (0.89 g, 2.4 mmol, made in Example 8, Step 1) and substituting <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (0.53 g, 2.8 mmol) in place of 3-methoxyphenylboronic acid (Step 2), the title compound (0.17 g, 33%, m.p. 252-54 C.) was synthesised in essentially the same manner as described in Example 1, Steps 2-4. 1H NMR (DMSO-d6, 500 MHz) delta 2.09 (s, 3H, ArC3), 7.06-7.10 (overlapping m, 2H, Ar), 7.22-7.27 (overlapping m, 2H, Ar), 7.38 (m, 1H, Ar), 7.49 (d, J=2 Hz, 1H, Ar), 9.51 (s, 1H, CO), 10.4 (ex s, 1H, ArO), 10.6 (ex s, 1H, ArO). MS (ESI) m/z 361 ([M-H]-) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; for 4.25h;Heating / reflux; | A suspension of 2,4-diamino-6-chloropyrido[3,2-c/]pyrirnidine (464 mg, 2.37 mmole), K2CO3 (1332 mg, 9.64 mmole), <strong>[175883-60-0]3-chloro-4-methoxyphenyl boronic acid</strong> (907 mg, 4.86 mmole) in 1 ,4-dioxane (35.5 ml) and water (7 ml) was purged with a stream of nitrogen for 15 minutes. Then, tetrakis(triphenylphosphine)palladium(0) (278 mg, 0.24 mmole) was added and the reaction mixture was heated at reflux under a N2 atmosphere for 4 hours. Upon cooling, the mixture was partitioned between CH2CI2 and a saturated aqueous sodium bicarbonate solution. The organic phase was dried over Na2SO4, filtered and evaporated under reduced pressure. The crude residue was purified by silica gel flash chromatography, using methanol and 1 % Et3N in CH2CI2 as eluent, gradually increasing the methanol concentrations from 5 % to 10 %, to afford the pure title compound (277 mg, yield 39 %) which was characterized by its mass spectrum as follows: MS (m/z): 302 ([M+H]+, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 95℃; | To a solution of 4-[(Lambda/-3-chlorophenylcarbamoyl)-piperazin-1-yl]-7-chloro- pyrido[3,2-d]pyrimidine (0.5 mmole) in dioxane (20 ml) and water (5 ml) was added an appropriate arylboronic acid (0.5 mmole), K2CO3 (1.5 mmole), and tetrakis (triphenylphosphine)palladium(O) (0.025 mmole). The mixture was heated at 95 0C until the starting materials disappeared on thin layer chromatography. The reaction mixture was diluted with CH2CI2 (50 ml) and washed with a 0.5 M Na2CO3 solution EPO <DP n="62"/>(10 ml), and the organic phase was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, the mobile phase being an acetone/dichloromethane mixture (in a ratio gradually ranging from 1:3 to 1:2), resulting in the pure following compounds: - 4-[(Lambda/-3-chlorophenylcarbamoyl)-piperazin-1 -yl]-7-(3-chloro-4-methoxyphenyl)- pyrido [3,2-d]pyrimidine (example 74) was obtained from 3-chloro-4-methoxy- phenyl boronic acid (yield 81 %) as a white solid which was characterized by its mass spectrum as follows: MS (m/z): 509.1 ([M+H]+, 100) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | l-(3'-Chloro-4'-methoxy-biphenyI-3-yImethyl)-lH-[l,2,4]triazole (TJA01061, STX1512) C16H14ClN3O MW 299.75. A 3 necked r.b. flask was loaded with TJA01009 (0.238 g, 1.00 mmol), 3-chloro-4- methoxyphenylboronic acid (0.280 g, 1.50 mmol), potassium carbonate (0.346 g, 2.50 mmol), tetrabutylammonium bromide (0.332 g, 1.00 mmol), distilled H2O (7 mL) and ethanol (3 mL). This mixture was degassed with N2 (g) for 1 h at 70 0C. A catalytic quantity of Pd(OAc)2 (0.006-0.007 g, 2-3 mol%) was added and the reaction mixture heated with vigorous stirring to 70 0C for 1 h. The reaction mixture was allowed to cool and ethyl acetate (100 mL) added. This was then washed with IM NaOH(aq) (50 mL x 2), distilled water (50 mL x 2) and brine (50 mL). The organic layer was dried over Na2SO4, filtered and solvent removed in vacuo to leave a yellow/brown residue. The crude product was purified by flash chromatography (20 g column, method4) to give the title compound as a pale yellow solid (0.187 g, 63 %), mp 78.2-78.4 0C; Rf. 0.21 (ethyl acetate);1H NMR (270 MHz5 CDCl3) delta 3.87 (3H5 S5 ArOCH3), 5.32 (2H5 S5 ArCH2N)5 6.90-6.93(IH5 d5 J= 8.4 Hz, ArH)5 7.13-7.51 (6H5 m, ArH)5 7.92 (IH5 S5 C2H2N3) and 8.04 (IH5 s,C2H2N3);13C NMR (100.5 MHz5 CDCl3) delta 53.6, 56.3, 112.3, 122.9, 126.4, 126.8, 127.1, 128.9, 129.7, 133.7, 135.3, 140.5, 143.2, 152.3 and 154.7;HPLC (80 % CH3CN in H2O) tr=2.188 (99.43 %);LCMS (APCI)5 m/z 302.24 (37ClM+H-H, 52 %), 300.22 (35ClM+H-H5 82), 233.10((37ClM+H-H)-C2H2N3, 78), 231.09 ((35ClM+H-H)-C2H2N3, 100). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | EXAMPLE 1.13 Synthesis of 2-butyl-3-(3-chloro-4-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one Following the procedure as described in EXAMPLE 1 and making non-critical variations using <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> to replace 4-methoxyphenylboronic acid, 2-butyl-3-(4-chloro-3-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one was obtained (37%) as a colourless solid: mp 113-115 C.; 1H NMR (300 MHz, DMSO-d6) delta 8.85 (d, J=7.0 Hz, 1H), 7.87 (dd, J=7.3, 7.3 Hz, 1H), 7.61 (d, J=8.9 Hz, 1H), 7.33 (d, J=1.7 Hz, 1H), 7.26 (dd, J=6.3, 6.3 Hz, 1H), 7.20-7.15 (m, 2H), 3.86 (s, 3H), 2.46 (t, J=7.7 Hz, 2H), 1.60-1.49 (m, 2H), 1.28-1.09 (m, 2H), 0.72 (t, J=7.3 Hz, 3H); MS (ES+) m/z 343.3 (M+1), 345.3 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine;copper diacetate; In dichloromethane; for 120h;Molecular sieve; | Description 33; 1-[3-Chloro-4-(methyloxy)phenyl]-4-[(phenylmethyl)oxy]-1H-indazole (D33)The 4-[(phenylmethyl)oxy]-1H-indazole (D1) (500 mg, 2.23 mmol), the [3-chloro-4- (methyloxy)phenyl]boronic acid (831 mg, 4.46 mmol), copper (II) acetate (608 mg, 3.345 mmol), powdered molecular sieves (400 mg) and pyridine (0.36 ml_, 4.46 mmol) in DCM (75 ml.) were stirred at room temperature in the presence of air. After 5 days the mixture was filtered through a pad of celite and washed with water. The aqueous was re-extracted with DCM and the combined organics were washed with brine and dried over MgSO4. The crude (1.06 g) was purified by flash chromatography (Biotage SP4, 40 + M silica column) with a gradient of EtOAc (0 to 20%) in hexane to afford 470 mg of title compound (D33) containing an impurity. LC-MS: MH+ = 365 (C21 H17CIN2O2 = 364) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cesium fluoride;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 80℃; for 18h;Inert atmosphere; | A vial containing a mixture of methyl 3-amino-2,6-dibromoisonicotinate (500 mg, 1.613 mmol), <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (301 mg, 1.613 mmol), cesium fluoride (588 mg, 3.87 mmol), and tetrakis(triphenylphosphine)palladium(0) (112 mg, 0.097 mmol) was flushed with nitrogen. Dimethoxyethane (8 rnL) was added and the reaction was heated at 80 C for 18 hr. It was then partitioned between EtOAc and water and the organic phase was separated, washed with brine, dried with sodium sulfate, and the solvent removed. Radial silica gel chromatography (step gradient elution with hexane containing 25 to 40% methylene chloride) afforded methyl 3-amino-6-bromo-2-(3- chloro-4-methoxyphenyl)isonicotinate (181 mg) as a yellow solid. MS (ESI) m/z 373.0 (M+H). 1H NMR (CDCl3) delta ppm 7.79 (1 H, s), 7.66 (1 H, d, J=2.14 Hz), 7.52 (1 H, dd, J=8.55, 2.14 Hz), 7.02 (1 H, d, J=8.55 Hz), 5.94 (2 H, br. s.), 3.95 (3 H, s), 3.92 (3 H, s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With tri-tert-butyl phosphine; palladium diacetate; lithium hydroxide; In 1,2-dimethoxyethane; water; at 20℃;Inert atmosphere; | General procedure: a degassed solution of appropriated phenyl boronic acid (2.2 equiv) and P(t-But)3 (27 mL) in DME and H2O (4:1, 12.5 mL) was added to a mixture of iodonium ylide(0.55 mmol), LiOH/H2O (3 equiv) and Pd(OAc)2 (6.2 mg) under argon at room temperature. After being stirred at the same temperature for 24-48 h. The resulting mixture was purified by FC (hexane/ethyl acetate, 7:3) to give the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With tri-tert-butyl phosphine; palladium diacetate; lithium hydroxide; In 1,2-dimethoxyethane; water; at 20℃;Inert atmosphere; | General procedure: a degassed solution of appropriated phenyl boronic acid (2.2 equiv) and P(t-But)3 (27 mL) in DME and H2O (4:1, 12.5 mL) was added to a mixture of iodonium ylide(0.55 mmol), LiOH/H2O (3 equiv) and Pd(OAc)2 (6.2 mg) under argon at room temperature. After being stirred at the same temperature for 24-48 h. The resulting mixture was purified by FC (hexane/ethyl acetate, 7:3) to give the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With tri-tert-butyl phosphine; palladium diacetate; lithium hydroxide; In 1,2-dimethoxyethane; water; at 20℃;Inert atmosphere; | General procedure: a degassed solution of appropriated phenyl boronic acid (2.2 equiv) and P(t-But)3 (27 mL) in DME and H2O (4:1, 12.5 mL) was added to a mixture of iodonium ylide(0.55 mmol), LiOH/H2O (3 equiv) and Pd(OAc)2 (6.2 mg) under argon at room temperature. After being stirred at the same temperature for 24-48 h. The resulting mixture was purified by FC (hexane/ethyl acetate, 7:3) to give the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.02 g | With tris-(dibenzylideneacetone)dipalladium(0); copper(I) thiophene-2-carboxylate; In tetrahydrofuran; at 50℃; for 18h;Inert atmosphere; | Intermediate 130: 4-(3-Chloro-4-methoxy-benzoyl)-piperidine-1 -carboxylic acid tert- butylesterTo a mixture of <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (0.87 g, 4.67 mmol), ligand TFP (0.14 g, 0.6 mmol), Pd2dba3 (0.29 g, 0.31 mmol), copper (I) thiophene-2-carboxylate (0.89 g, 4.7 mmol) was added a solution of 4-phenylsulfanylcarbonyl-piperidine-1 - carboxylic acid tert-butyl ester (1.0 g, 3.1 mmol) in 10 mL of THF while purging with N2 at 50C. After 18 hours the reaction mixture was diluted with ethyl acetate, filtered through celite then concentrated in vacuo. Purification by flash chromatography gave the title compound (1.02 g, 2.74 mmol). MS (ESI) m/z 354.0 (M + H+); HPLC (Novapak 150 X 3.9 mm C-18 column: mobile phase: 35-90% acetonitrile/water with 0.1 % TFA, at 2 mL/min over 2 min.) 1 1.42 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.85 g | With potassium hydrogenfluoride; [Rh(OH)(cod)]2; In 1,4-dioxane; water; at 60℃;Inert atmosphere; | Step 1 To a 100 mL RBF were added <strong>[175883-60-0](3-chloro-4-methoxyphenyl)boronic acid</strong> (1.89 g, 10.14 mmol), (S)-tert-butyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate (1 g, 5.07 mmol), hydroxy(cyclooctadiene)rhodiumRhodium(I)dimer (0.116 g, 0.254 mmol), potassium hydrogen fluoride (1.58 g, 20.28 mmol). The mixture was degased and filled back with N2. Dioxane (45 mL) and water (5 mL) were then added. The mixture was degased again and filled with N2. The reaction mixture was heated at 60 C. overnight. It was diluted with EtOAc (200 mL), washed with water, brine. Organic layer was dried over Na2SO4, and concentrated. The residue was purified by silica gel chromatography, eluted with 30% EtOAc/Hexane to give (2S,3S)-tert-butyl 3-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrolidine-1-carboxylate (intermediate J1, 0.85 g) as white crystalline solid. 1H NMR (500 MHz, CDCl3): delta 7.20 (s, 1H), 7.05 (d, 1H), 6.87 (d, 1H), 4.08 (m, 1H), 3.86 (s, 3H), 2.95 (m, 2H), 2.53 (m, 1H), 1.52 (s, 9H), 1.41 (d, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In water; acetonitrile;Reflux; | 2-bromo-5-hydroxybenzaldehyde ( 1 mmo 1 ), 3 -chloro-4-methoxyphenylboronicacid (1 mmol) and Na2C03 (2 mmol) were dissolved in AcN/H20 (7:3). Then, palladiumtetrakistriphenylphosfine (0.03 mmol) was added and the resulting mixture was refluxeduntil completion. After concentrating the mixture in vacuo the residue was taken up inwater and extracted with AcOEt. The combined organic fractions were dried over Na2S04, filtered, and evaporated. The crude reaction product was purified by means of flashchromatography on silica gel (hexane/ AcOEt 5:1) to yield 3 '-chloro-4-hydroxy-4'methoxybiphenyl-2-carbaldehyde as a white solid (93%); m.p.: 168-170 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 130℃; for 1h;Microwave irradiation; | General procedure: A solution of 25 (60.0 mg, 0.152 mmol), 4-methoxyphenylboronic acid (69.1 mg, 0.455 mmol), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane (12.4 mg, 0.0152 mmol), and sodium carbonate (48.2 mg, 0.455 mmol) in 1,2-dimethoxyethane (2.0 mL) and H2O (0.4 mL) was heated in a microwave reactor at 130 C for 60 min. After cooling, the reaction mixture was filtered and the resulting filtrate was concentrated in vacuo. The residue was chromatographed (EtOAc/hexane = 0% to 100%) to give 61 (46.3 mg, 0.0990 mmol, 65%) as a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 130℃; for 1h;Microwave irradiation; | General procedure: A solution of 25 (60.0 mg, 0.152 mmol), 4-methoxyphenylboronic acid (69.1 mg, 0.455 mmol), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane (12.4 mg, 0.0152 mmol), and sodium carbonate (48.2 mg, 0.455 mmol) in 1,2-dimethoxyethane (2.0 mL) and H2O (0.4 mL) was heated in a microwave reactor at 130 C for 60 min. After cooling, the reaction mixture was filtered and the resulting filtrate was concentrated in vacuo. The residue was chromatographed (EtOAc/hexane = 0% to 100%) to give 61 (46.3 mg, 0.0990 mmol, 65%) as a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,2-dimethoxyethane; water; at 130℃; for 0.666667h;Microwave irradiation; | General procedure: A solution of 11 (50.0 mg, 0.137 mmol), 4-dimethylaminophenylboronic acid (45.4 mg, 0.275 mmol), [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane (11.2 mg, 0.0137 mmol), and sodium carbonate (43.6 mg, 0.411 mmol) in 1,2-dimethoxyethane (1.5 mL) and H2O (0.5 mL) was heated in a microwave reactor at 130 C for 40 min. After cooling, the reaction mixture was added 1N HCl aqueous solution (0.822 mL) and extracted three times with EtOAc. The combined organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was chromatographed (NH silica gel, EtOAc/hexane = 0% to 40%) to give 58 (48.5 mg, 0.108 mmol, 79%) as a solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | With copper diacetate; triethylamine; In dichloromethane; at 20℃; for 24h;Molecular sieve; | General procedure: To a solution of phenol 12 (26mg, 0.11mmol), phenylboronic acid (20mg, 0.16mmol), and copper acetate (23mg, 0.13mmol) in the presence of 4 molecular sieves in CH2Cl2 (5mL) was added triethylamine (0.08mL, 0.55mmol). The reaction mixture was vigorously stirred for 24h at ambient temperature and filtered through a Celite pad. The filtrate was concentrated in vacuo and diluted with EtOAc. The organic phase was washed with sat. NH4Cl and brine, dried over MgSO4 and concentrated in vacuo. Purification of the residue via flash column chromatography on silica gel (EtOAc/n-hexane=1:10) afforded 18mg (53%) of phenyl ether 13b as white solid with a melting point of 78-81C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | Synthesis example 2: 2-(4-(2-(3-Chloro-4-methoxyphenyl)-6,7-dihydro-511-cyclopenta [dl pyrimidin4-yloxy)phenyl)acetic acid (compound no. 2)A solution of the pyrimidine from Ic) (319 mg, 1 mmol), <strong>[175883-60-0]3-chloro-4-methoxyphenyl boronic acid</strong> (187 mg, I mmol), caesium carbonate (391 mg, 1.2 mmol) and bis(triphenylphosphine)palladium(1I) dichloride(5 mol%, 35 mg, 50 limol) in dioxane/water (12 ml, 5:1) was refluxed for 1 h while stirring, 4N sodium hydroxide solution (0.5 ml) was added and the mixture was refluxed for a further hour while stirring.Then it was filtered and 2N hydrochloric acid (2 ml) and water (5 ml) were added. The precipitateddeposit was separated off and washed with water and dichioromethane. White solid. Yield: 323 mg (78%of theory)IH NMR (400 MHz, DMSO-d6, oe ppm): 2.14 (2H), 2.91 (t, J = 7.5, 2H), 3.00 (t, J = 7.8, 2H), 3.63 (s,2H), 3.88 (s, 3H), 7.19 (d, J = 8.8, 1H), 7.21 (d, J = 8.5, 2H), 7.36 (d, J 8.5, 2H), 8.02 (dd, J 2.2, 8.7,IH), 8.08 (d, J = 2.1, IH)13C NMR (100 MHz, DMSO-d6, S ppm): 21.5, 26.2, 39.9, 56.2, 66.3, 112.6, 117.9, 121.0, 121.2, 127.6,128.7, 130.2, 130.3, 131.9, 150.9, 156.2, 160.7, 164.7, 172.5, 177.3LC/MS (method 2): R = 4.07 mi [M+H] calc. for C22H20C1N204 411.86; found 411.20Then it was filtered and 2N hydrochloric acid (2 ml) and water (5 ml) were added. The precipitateddeposit was separated off and washed with water and dichioromethane. White solid. Yield: 323 mg (78%of theory)IH NMR (400 MHz, DMSO-d6, oe ppm): 2.14 (2H), 2.91 (t, J = 7.5, 2H), 3.00 (t, J = 7.8, 2H), 3.63 (s,2H), 3.88 (s, 3H), 7.19 (d, J = 8.8, 1H), 7.21 (d, J = 8.5, 2H), 7.36 (d, J 8.5, 2H), 8.02 (dd, J 2.2, 8.7,IH), 8.08 (d, J = 2.1, IH)13C NMR (100 MHz, DMSO-d6, S ppm): 21.5, 26.2, 39.9, 56.2, 66.3, 112.6, 117.9, 121.0, 121.2, 127.6,128.7, 130.2, 130.3, 131.9, 150.9, 156.2, 160.7, 164.7, 172.5, 177.3LC/MS (method 2): R = 4.07 mi [M+H] calc. for C22H20C1N204 411.86; found 411.20 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 120℃; for 2h;Microwave irradiation; Inert atmosphere; | 20b) Ethyl 2- i-(2-n-chloro-4-rnethoxyphenvn-6.7-dihvdro-5H-cvclopentardlpyrimidin-4- vnindolin-4-yloxy")acetate Four glas tubes were loaded under a nitrogen atmosphere each with the product of 20a) (349 mg, 0.94 mmol), <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (261 mg, 1 .40 mmol), 2 N sodium carbonate solution (2.3 ml) and tetrakis(triphenylphosphine)-palladium(0) (33 mg, 29 muetaiotaomicron) in 1 ,2- dimethoxymethane (16 ml). The tubes were sealed and then irradiated with microwaves for 2 h at 120C. Water ( 120 ml) was added and the mixture was filtered through a Celite pad and extracted with dichloromethane (3 x 90 ml). The combined organic layers were dried over magnesium sulfate, filtered and evaporated. The residue was chromatographed [silica gel 60; dichloromethane/diethylether 25: 1 ]. Yield: 500 mg (28% of theory) LC-MS (method 2): R, = 0.87 min, m/z: [M+H]+ = 480.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 95℃; for 1h;Inert atmosphere; | Under argon atmosphere [1,1·-bis(diphenylphosphino)ferrocen]dichloropalladium(ll) complex withdichloromethane (84 mg, 0.10 mmol, 1:1) and Cs2 C03 (934 mg, 2.87 mmol) were added to a suspension of <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (185 mg, 0.99 mmol) and ethyl 2-(4-(2-chloro-4-methyi-5H pyrrolo[2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate (311 mg, 0.94 mmol) in dry 1,4-dioxane (2 ml) and themixture was stirred for 1 h at 95C. The reaction mixture was cooled to RT and the crude product was purified by flash chromatography to give ethyl 2-(4-(2-(3-chloro-4-methoxyphenyl)-4-methyi-5H pyrrolo[2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate (225 mg, 55 %) as a colorless solid.LC-MS (Method 1): m/z: [M+Hf = 438.2, R1 = 3.65 min13C-NMR (101 MHz, CDCI3, o ppm): 14.2, 20.9, 22.8, 40.8, 48.6, 56.2, 60.8, 111.4, 116.6, 118.0, 122.3,127.8, 128.0, 129.6, 130.0, 131.8, 140.0, 156.5, 157.6, 161.5, 164.5,171.7- |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 100℃; for 1h;Inert atmosphere; | Under an argon atmosphere <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (120 mg, 0.64 mmol) and [1,1·bis(diphenylphosphino)ferrocen]dichloropalladium(ll) complex with dichloromethane (45 mg, 0.06 mmol,1:1) were added to a suspension of methyl 4-(2-chloro-4-methyi-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate (150 mg, 0.50 mmol) and Cs2C03 (570 mg, 1. 75 mmol) in dry 1,4-dioxane (1.6 ml). The reaction mixture was heated up to 1oooc for 1 h. The crude product was purified by flash chromatography to give methyl4-(2-(3-chloro-4-methoxyphenyl)-4-methyi-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate (162 mg, 68 %) as a white solid.13C-NMR (101 MHz, CDCI3, o ppm): 21.8, 52.2, 56.2, 102.1, 111.6, 117.2, 122.5, 126.4, 127.67, 127.72,130.0, 130.9, 132.2, 141.6, 151.3, 156.3, 157.3, 160.1,166.4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 100℃; for 1h;Inert atmosphere; | Under argon atmosphere [1,1'-bis(diphenylphosphino)ferrocen]dichloropalladium(ll) complex withdichloromethane (74 mg, 0.09 mmol, 1:1) and Cs2C03 (883 mg, 2.7 mmol) were added to a suspension of <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (186 mg, 1.0 mmol) and ethyl 2-(4-(2-chloro-4-ethyi-5H pyrrolo[2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate (300 mg, 0.90 mmol) in dry 1,4-dioxane (2 ml) and the mixture was stirred for 1 h at 100C. The reaction mixture was cooled to RT and the crude product was purified by flash chromatography to give ethyl 2-(4-(2-(3-chloro-4-methoxyphenyl)-4-ethyi-5H-pyrrolo[2,3- d]pyrimidin-7(6H)-yl)phenyl)acetate (261 mg, 66 %) as a yellow solid.13C-NMR (101 MHz, CDCI3, o ppm): 12.1, 14.2, 22.6, 27.7, 40.8, 48.8, 56.2, 60.8, 111.5, 115.8, 118.1,122.3, 127.9, 129.7, 130.1, 140.0, 156.5, 161.5, 164.7,171.7 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 120℃; for 1.5h;Microwave irradiation; | Under an argon atmosphere 2M aqueous solution of Na2C03 (0.4 ml, 0.8 mmol, 4.9 eq.) and Pd(PPh3)4 (6mg, 0.005 mmol, 0.03 eq.) were added to a solution of tert-butyl 2-(4-(2-chloro-4,5-dimethyi-5H-pyrrolo- [2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate (60 mg, 0.16 mmol, 1.0 eq.) and <strong>[175883-60-0]3-chloro-4-methoxy phenylboronic acid</strong> (45 mg, 0.245 mmol, 1.5 eq.) in ethylenglycoldimethylether (3.2 ml) and the mixture was stirred for 1.5 h at 120C under microwave irradiation. The mixture was allowed to reach RT and then water (5 ml) was added. The crude product was extracted with dichloromethane (3 x 5 ml). The combinedorganic layers were dried over Na2 S04, filtrated and the solvent was removed under reduced pressure. The residue was purified by flash chromatography to afford tert-butyl 2-(4-(2-(3-chloro-4-methoxyphenyl)-4,5-dimethyi-5H-pyrrolo[2,3-d]pyrimidin-7(6H)-yl)phenyl)acetate (66 mg, 84%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate; In 1,4-dioxane; at 95℃; for 1.5h;Inert atmosphere; | To a solution of methyl 4-(2-chloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate (160 mg, 0.50 mmol) in 1,4-dioxane was added <strong>[175883-60-0](3-chloro-4-methoxyphenyl)boronic acid</strong> (100 mg, 0.54 mmol), [1,1· bis(diphenylphosphino)ferrocen]dichloropalladium(ll) complex with dichloromethane (45 mg, 0.06 mmol) and Cs2C03 (500 mg, 1.53 mmol) and the mixture was stirred at 95C for 1.5 h. The reaction mixture was cooled to RT and purified by flash chromatography to afford methyl 4-(2-(3-chloro-4-methoxyphenyl)-4- methoxy-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate (165 mg, 77%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | With water; palladium diacetate; sodium hydrogencarbonate; triphenylphosphine; In 1,4-dioxane; ethanol; at 100℃; for 3h;Microwave irradiation; | General procedure: Slightly modified experimental procedure of general procedure 2a-f, i, l, o-p, w. Instead of Pd(PPh3)4 (2.5 mol %) as the catalyst Pd(OAc)2 (0.1 equiv) and PPh3 (0.3 equiv) were used. Next to this more NaHCO3 (6 equiv 1 M solution) was used. This gave better yields compared to the commercial available Pd(PPh3)4 and immediately the carboxylic acid instead of the ester was obtained. Started from iodide 8a or 8b (1.0 equiv) and the respective commercially available phenyl boronic acids. Purified by column chromatography using Pet. ether/EtOAc (9:1) to EtOAc. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene; at 90℃; for 4h;Inert atmosphere; | Preparation of Compound 4A mixture of 4-bromopyridine hydrochloride (52.8 g, 0.27 mol) and <strong>[175883-60-0]3-chloro-4-methoxyphenylboronic acid</strong> (3) (60.8 g, 0.33 mol) in toluene-ethanol-water (2:2:1, 675 mL) was flushed with argon for 15 min, slowly treated with sodium carbonate (115 g, 1.08 mol), flushed with argon for an additional 10 min period, treated with tetrakis(triphenylphosphine)palladium(0) (7.87 g, 6.81 mmol), and heated at 90 C. for 4 h. The reaction mixture was cooled to room temperature, evaporated (toluene and ethanol), diluted with water (1.1 L), acidified with concentrated HCl to pH 1, and filtered on a Buchner funnel. The filtrate was neutralized with sodium hydroxide pellets followed by sodium carbonate to pH 7. The suspension was filtered on a Buchner funnel, and the obtained solid 4 was dried overnight and used in the next step without further purification (53.9 g, 90%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67.1% | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 80℃; for 8h;Inert atmosphere; | Monomer Synthesis Procedure L A stirred solution of 5-bromopyridin-2-amine (77 mg, 0.45 mmol, 1 .0 eq.), 5-Chloro-4-methoxyphenylboronic acid (100 mg, 0.54 mmol, 1.2 eq.), and K3P04 (114 mg, 0.54 mmol, 1.2 eq.) in Toluene:water (20:10 mL) was degassed with argon for 30 mm. Pd (PPh3)4 (10.4 mg 0.009 mmol, 0.02 eq.) was added and the reaction mixture was heated to 80 C for 8 h after whichtime it was allowed to cool to RT. The reaction mixture was filtered and filtrate was concentrated under reduced pressure. The remaining material was diluted with ethyl acetate (10 mL), then washed with chilled water (10 mL) and brine (10 mL). The organic layer was dried over Na2504 and concentrated under reduced pressure to obtain crude product. This materialwas purified by flash chromatography (over silica gel 100-200 mesh) by eluting with 20-25% ethyl acetate in petroleum ether to obtain 5-(5-chloro-4- methoxyphenyl)pyridin-2-amine (90 mg, 67.1%). |
Tags: 175883-60-0 synthesis path| 175883-60-0 SDS| 175883-60-0 COA| 175883-60-0 purity| 175883-60-0 application| 175883-60-0 NMR| 175883-60-0 COA| 175883-60-0 structure
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H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
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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