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CAS No. : | 60480-83-3 | MDL No. : | MFCD00013381 |
Formula : | C8H13ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZLGXGLXFBMIVPU-UHFFFAOYSA-N |
M.W : | 172.66 | Pubchem ID : | 16213059 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.55 |
TPSA : | 38.05 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.69 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | 2.34 |
Log Po/w (SILICOS-IT) : | 1.25 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.94 |
Solubility : | 0.197 mg/ml ; 0.00114 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.14 |
Solubility : | 0.125 mg/ml ; 0.000722 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.83 |
Solubility : | 0.254 mg/ml ; 0.00147 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
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 |
---|---|---|
35.8% | Stage #1: With hydrogenchloride; sodium nitrite In water at 0 - 5℃; Stage #2: With tin(ll) chloride In water at 5℃; |
Example 13, Preparation of 2.4-xylylhydrazine hydrochloride (compound 13) To a mixture of 2.4-dimethylaniline (35.4 mL; 36.3 g; 0.3 mole) and concentrated hydrochloric acid (220 mL) chilled to 0°C, the solution of sodium nitrite (20.6 g; 0.3 mole) in water (60 mL) was added dropwise at such a rate to maintain reaction temperature not higher than 5°C. Then, the solution prepared was filtered off and added to a solution of stannous chloride (124 g; 0.65 mole) in concentrated hydrochloric acid (124 mL) chilled to 5°C, while vigorous stirring. The precipitate formed was separated by filtration, slurried in water (500 mL), and alkalized to pH 12 with solution of sodium hydroxide (440percent). The reaction mixture was extracted with diethyl ether (3*200 mL). Ethereal extracts were dried over MgSO4. Then, a stream of dried hydrogen chloride was bubbled via the ethereal solution of p-tolyl hydrazine. The precipitate formed was filtered, washed with ether, and dried in vacuum desiccator over P2O5. 2.4-Xylylhydrazine hydrochloride (compound 13) was obtained with yield of 18.5 g (35.8percent). λmax 281 nm. Mass-spectrum (MALDI) (C8H12N2): found m/z 137.2, calculated m/z 136.19. 1H- NMR (D2O), δ (ppm): 2.03 (3H, s, p-CH3), 2.08 (3H, s, -CH3), 6.72 (1H, s, ArH), 6.93 (2H, d, ArH) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Table 1 shows some examples that are encompassed by the general formula (I) and in Table 2 the data are indicated for identification of these compounds. The examples 1-36, 44-63 and 65-74 have been prepared according to method A, examples 37-39 according to method B, examples 40-42 according to method C, example 64 according to method F and the enantiomerically pure compounds 75-78 by resolution of the racemic mixture. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; water; In dichloromethane;Product distribution / selectivity; | Intermediate 1: 4-chloro-1-(2, 4-dimethylphenyl) -pyrazolo [3,4-d] pyrimidine; 2, 4-Dimethylphenylhydrazine hydrochloride (15.8g, 91. 3mmol) was partitioned between 2M sodium hydroxide solution and dichloromethane. The organic layer was separated, dried and reduced under vacuum to give the free hydrazine (12. lg, 90. 0mmol). The free hydrazine and ethoxymethylenemalononitrile (10.9g, 89. 7mmol) were dissolved in anhydrous ethanol (40ml) and heated at reflux for two hours before being chilled overnight. The product was filtered, washed with ice-cold ethanol and dried to give 5-amino-1- (2, 4-dimethyl-phenyl)-1H-pyrazole-4-carbonitrile (13.8g, 65. 1mmol, LC-MS rt 4.32 (MH) + 213). 5-Amino-1-(2, 4-dimethyl-phenyl)-lH- pyrazole-4-carbonitrile (10. Og, 47. 2mmol) was added portionwise to stirred concentrated sulphuric acid (50ml) at 0C. On completion of the addition, the mixture was allowed to wann to room temperature and stirred for a further one hour. The reaction solution was poured onto crushed ice and neutralised with concentrated ammonium hydroxide solution, while maintaining a temperature of 10-15C, before being extracted with ethyl acetate. The organic layer was separated, dried over magnesium sulphate and reduced under vacuum to give 5-amino-1-(2, 4- dimethylphenyl) pyrazole-4-carboxamide as a pale yellow solid (12. 8g due to persisting organic solvent, LC-MS rt 3.79 (MH) + 231). A suspension of 5-amino-1- (2, 4- dimethylphenyl)-pyrazole-4-carboxamide (12.3g, 53. 5mmol) in fonnamide was heated at 150C for 48 hours. The cooled solution was diluted with water and allowed to stand. The product was filtered, washed with water and dried overnight in a vacuum oven to give 4-hydroxy-l- (2, 4-dimethylphenyl)-pyrazolo [3,4-d] pyrimidine (10.8g, LC-MS rt 4.03 (MH) + 241). A suspension of 4-hydroxy-1-(2, 4-dimethylphenyl) pyrazolo [3,4- d] pyrimidine (1. 5g, 6. 3mmol) and phosphorus pentachloride (1.3g, 6.3mmol) in phosphorus oxychloride (15ml) was heated at reflux overnight. The solvent was removed under vacuum and the residue partitioned between ethyl acetate and water. The organic layer was separated, dried over magnesium sulphate and reduced under vacuum to give 4-chloro-1-(2, 4-dimethylphenyl) -pyrazolo [3,4-d] pyrimidine as a yellow solid (1.4g, 5. 4mmol) LC-MS rt 5.32 (MH) + 259/261 'H NMR 5 8.87 (1H, s), 8.73 (1H, s), 7.22-7. 36 (3H, m), 2.40 (3H, s), 2.03 (3H, s); Intermediate 2: 1-(2, 4-Dimethyl-phenyl)-lH-pyrazolo [3,4-d] pyrimidin-4-ylamine; 2,4-Dimethylphenylhydrazine hydrochloride (15. 8g, 91. 3mmol) was partitioned between 2M sodium hydroxide solution and dichloromethane. The organics were separated, dried and reduced under vacuum to give the free hydrazine (12. 1g, 90. 0mmol). The free hydrazine and ethoxymethylenemalononitrile (10.9g, 89. 7mmol) were dissolved in anhydrous ethanol (40ml) and heated at reflux for two hours before being chilled overnight. The product was filtered, washed with ice-cold ethanol and dried to give 5-amino-1-(2, 4-dimethyl-phenyl)-1 H-pyrazole-4-carbonitrile (13.8g, 65. 1mmol, LC-MS rt 4.32 (MH) + 213). A suspension of 5-amino-1-(2, 4- dimethyl-phenyl)-lH-pyrazole-4-carbonitrile (4. 18g, 19. 7mmol) in formamide (15ml) was heated at 150C overnight. The reaction was cooled to room temperature and diluted with water. The product was filtered and washed with water and diethyl ether to give the title compound as a grey solid (2.86g, 12. 0mmol) LC-MS rt 3.55 (MH) + 240 IH NMR 5 8.31 (1H, s), 8.15 (1H, s), 7.81 (2H, br, d), 7.18-7. 25 (3H, m), 2.37 (3H, s), 2.01 (3H, s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In ethanol; | EXAMPLE 16 5,10-Dihydro-2-methoxy-1,3,6,8-tetramethylindeno[1,2-b]indole 4,6-Dimethyl-5-methoxy-1-indanone (2.2 g, 11.6 mmol) and <strong>[60480-83-3]2,4-dimethylphenylhydrazine hydrochloride</strong> (2.00 g, 1 eq) were heated to reflux in ethanol (15 cm3) containing conc. HCl (1 cm3). After 2 hours, the precipitate was filtered and washed with ammonium hydroxide solution. All the collected material was extracted with ethyl acetate with the aid of salting out. The solvent was dried, and evaporated in vacuo and the product purified by column chromatography, eluding with 5% EtOAc/60-80 petrol. The indole was recrystallized from dichloromethane/60-80 petrol as pale beige needles. M.p. 210 C. 1 H NMR (CDCl3)delta: 8.03 (1H, br), 7.25 (1H, s), 7.15 (1H, s), 6.81 (1H, s), 3.76 (3H, s), 3.53 (2H, s), 2.49 (3H, s), 2.43 (3H, s), 2.37 (6H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; methyllithium; In tetrahydrofuran; methanol; 2,2,4-trimethylpentane; ethanol; hexane; ethyl acetate; | EXAMPLE 15 cis-4b,5,9b,10-Tetrahydro-4b,6,8,9b-tetramethylindeno[1,2-b]indole A mixture of 5.1 g (0.03 mol) of <strong>[60480-83-3]2,4-dimethylphenylhydrazine hydrochloride</strong>, 5,4 g (0.03 mol) of 2-methyl-1-indanon, 100 ml of ethanol (99, 5%) and 2.5 ml of conc. hydrochloric acid was refluxed for 2 hours. The resulting mixture was filtered, the filtrate was evaporated and the residue partioned between ether and water. The organic phase was washed with aqueous sodium carbonate, dried (MgSO4), filtered and evaporated. The residue was subjected to flash chromatography on 60 A silica. After elution of non-polar impurities with dichloromethane/isooctane (1/1), a mixture of methanol/ethyl acetate/hexane (1/4/5) eluted 5 g of crude 9b,10-dihydro-6,8,9b-trimethylindeno[1,2-b]indole. Without further purification this material was dissolved in 100 ml of dry tetrahydrofurane. In an argon atmosphere, 50 ml of 1.6M methyl lithium in ether was added at -65 to -55 C. The resulting mixture was kept at -78 C. for 1 hour, and was then poured into a cold aqueous ammonium chloride solution. The mixture was extracted with ether and the combined organic phases were evaporated to yield 5 g of a green oil. Chromatography on 60 A silica using 7.5% ethyl acetate in isooctane gave 1 g of the title compound. 1 H NMR (CDCl3) delta; 1.37 (3H,s), 1.48 (3H,s), 2.07 (3H,s), 2.20 (3H, s),3.00-3.35 (2H, AB-system, J 15 Hz), 3.9 (1H,bs) 6.60 (1H,s) 6.88 (1H,s), 7.08-7.28 (4H,m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 35 3-(Dimethylamino)-6,8-dimethyl-1,2,3,4-tetrahydrocarbazole Following the procedure given in Example 3 and using 9 g. of <strong>[40594-34-1]4-dimethylaminocyclohexanone</strong> and 11 g. of 2,4-dimethylphenylhydrazine hydrochloride there was obtained, after treatment of the free base in ether with ethereal hydrogen chloride, 10.9 g. of 3-(dimethylamino)-6,8-1,2,3,4-tetrahydrocarbazole hydrochloride; m.p. 312-315 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In ethanol; water; at 20 - 80℃; for 3h; | Example 2 6,8-Dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride; To a solution of 1-<strong>[60480-83-3](2,4-dimethylphenyl)hydrazine hydrochloride</strong> (500 mg, 2.89 mmol) and 4-piperidone hydrochloride monohydrate (444 mg, 2.89 mmol) in EtOH (5.0 mL) was added 12 N HCl (0.48 mL, 49.4 mmol) at 20 C. The reaction mixture was stirred at 80 C. for 3 h, filtered and washed with cold EtOH to give the title compound as a white solid (640 mg, 2.71 mmol): MS (ES) 201.2 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63.7% | With potassium acetate; In acetic acid; at 20℃; for 1.5h;Reflux; | Example 14. Preparation of 2,3,3,5.7-pentamethylindolenyne (compound 14). A mixture of 3-methyl-2-butanone (7 mL; 5.6 g; 0.065 mole), 2.4-xylyl hydrazine hydrochloride (compound 13) (11.9 g; 0.069 mole), anhydrous potassium acetate (13.9 g; 0.14 mole), and glacial acetic acid (70 mL) was stirred at room temperature 30 min, and then, refluxed for 1 h. The solvent was removed and oily residue was dissolved in ether. The ethereal solution was washed with water, saturated solution of sodium chloride, and then dried over MgSO4. The solvent was removed and the residue was fractionated under vacuum water-jet pump in a nitrogen flow (Bp= 132C/20 mm Hg). 2,3,3,5.7-Pentamethylindolenyne (compound 14) was obtained with yield of 8.3 g (63.7%). lambdamax 265 nm. Mass-spectrum (MALDI) (C13H17N): found m/z 188.5, calculated m/z 187.28. 1H-NMR (DMSO-d6), delta (ppm): 1.43 (6H, s, C(CH3)2), 2.35 (3H, s, 2-CH3), 2.48 (3H, s, 5-CH3), 2.66 (3H, s, 7-CH3), 7.12 (1H, s, ArH), 7.33 (1H, s, ArH) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35.8% | Example 13, Preparation of 2.4-xylylhydrazine hydrochloride (compound 13) To a mixture of 2.4-dimethylaniline (35.4 mL; 36.3 g; 0.3 mole) and concentrated hydrochloric acid (220 mL) chilled to 0C, the solution of sodium nitrite (20.6 g; 0.3 mole) in water (60 mL) was added dropwise at such a rate to maintain reaction temperature not higher than 5C. Then, the solution prepared was filtered off and added to a solution of stannous chloride (124 g; 0.65 mole) in concentrated hydrochloric acid (124 mL) chilled to 5C, while vigorous stirring. The precipitate formed was separated by filtration, slurried in water (500 mL), and alkalized to pH 12 with solution of sodium hydroxide (440%). The reaction mixture was extracted with diethyl ether (3*200 mL). Ethereal extracts were dried over MgSO4. Then, a stream of dried hydrogen chloride was bubbled via the ethereal solution of p-tolyl hydrazine. The precipitate formed was filtered, washed with ether, and dried in vacuum desiccator over P2O5. 2.4-Xylylhydrazine hydrochloride (compound 13) was obtained with yield of 18.5 g (35.8%). lambdamax 281 nm. Mass-spectrum (MALDI) (C8H12N2): found m/z 137.2, calculated m/z 136.19. 1H- NMR (D2O), delta (ppm): 2.03 (3H, s, p-CH3), 2.08 (3H, s, -CH3), 6.72 (1H, s, ArH), 6.93 (2H, d, ArH) | |
General procedure: dissolve the substituted anline (3 mmol) in HCl aq (6 M) at -5 C,and slowly added an aqueous solution of NaNO2 (0.23 g, 3.3 mmol).The mixture was stirred for further 0.5 h, a solution of SnCl2 (1.7 g,7.5 mmol) dissolved in concentrated HCl was added dropwise, then the resulting mixture was moved to room temperature and stirred for further1 h. The muddy mixture was filtered out, washed with a small amount of HCl solution and dried in vacuum. This desired phenylhydrazine hydrochloride intermediate was used directly without additional purification.To a solution of substituted benzyl halide 3 mmol in EtOH was added the hydrazine hydrate 30 mmol, and the mixture was stirred atroom temperature overnight till the reaction was completed monitored by TLC. The reaction mixture was concentrated to dryness, and redissolvedin a little EtOH, then added an aqueous HCl (12 M) andstirred for a while at 0 C. The resulting precipitate was collected byfiltration and dried. This desired benzylhydrazine hydrochloride intermediatewas used directly without additional purification. | ||
General procedure: Concentrated hydrochloric acid (30mmol, 2.5mL, 12M) was added to phenylaniline (10mmol) and the resulting white suspension was cooled to 0C, then appropriate amount of water was added to dissolve the white solid. Sodium nitrite (11mmol) in 10mL of water, precooled to 0C, was slowly added to the solution of phenylaniline hydrochloride. The temperature of the reaction was maintained at 0C for 0.5h. The diazonium salt solution was treated with a solution of stannous chloride hydrate (40mmol) in 15mL of concentrate hydrochloric acid (12M), then stirred for another 4hat 0C. A light brown solid which formed was collected by filtration, washed with little precooled ethyl alcohol and dichloromethane, the crude product was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | In water; at 40℃; for 1h; | General procedure: Dimethylammonium 2-(2-carbamoyl-2-cyano-1-ethenyl)-5,5-dimethyl-3-oxo-1-cyclohexen-1-olate 4a14 (500 mg, 1.8 mmol) was dissolved in water (10 mL). The requisite arylhydrazine hydrochloride (1.8 mmol) was dissolved in water (10 mL) at 40 C. The two solutions were combined and stirred vigorously. The oily residue came out of the aqueous reaction mixture and crystallized during stirring for 1 h. The resulting reddish precipitate was filtered out, washed by 2 mL of 2-propanol and dried under vacuum.Alternatively, 2-pyridone-3-carboxylic acid amide 18c can be obtained via hydration of 2-pyridone-3-carbonitrile 9c (307 mg, 1.0 mmol) by heating at reflux temperature in dioxane (3 mL) with an excess of acetamide (590 mg, 10.0 mmol), PdCl2 (17.6 mg, 10 mol %), and durene (40 mg, 30 mol %). A 30% conversion was observed by HPLC and 1H NMR. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With pyridine; at 200℃; for 0.0166667h;Microwave irradiation; | General procedure: N-Acylated amides 1a-22a (1.0 mmol), hydrazine hydrochlorides (2.0 mmol), and pyridine (1 mL) were placed in a 50 mL round bottom flask equipped with a reflux condenser. The reaction flask was microwave irradiated (300 W, 200 C) for 1 min with stirring. After the reaction, ethyl acetate (20 mL) was added to the reaction mixture to precipitate residual hydrazine hydrochloride, and then filtered. The solvent was evaporated to the crude material. The crude material was roughly purified by flash column chromatography using hexane/triethylamine (10:1) eluent system then purified by flash column chromatography using various hexane/ethyl acetate eluent systems to afford the desired products 1b-28b. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With sodium acetate; In ethanol; water; at 75℃; for 0.166667h; | To a stirred suspension of <strong>[60480-83-3]2,4-dimethylphenylhydrazine hydrochloride</strong> (2.68 g, 15.54 mmol) and sodium acetate (1.27 g, 15.54 mmol) in water (20 mL) was added 3 (3.0 g, 14.1 mmol) portionwise, followed by EtOH (10 mL). The reaction mixture was heated to 75 C and held at this temperature for 10 min with vigorous stirring until yellow solid precipitated. The mixture was cooled to 0 C and filtered. The solid was washed with cold water, hexanes and dried to afford 4 (4.25 g, 91%) as a yellow solid, which was stored at -20 C; mp 70-71 C. 1H NMR (DMSO-d6): delta 9.48 (s, 1H), 8.05 (s, 1H), 7.48 (d, J = 7.5 Hz, 2H), 7.40 (t, J = 7.5 Hz, 2H), 7.35-7.28 (m, 4H), 7.19 (d, J = 7.5 Hz, 1H), 6.95-6.92 (m, 2H), 6.86 (s, 1H), 5.15 (s, 2H), 2.19 (s, 3H), 2.18 (s, 3H). 13C NMR (DMSO-d6): delta 158.7, 140.9, 137.5, 137.1, 137.0, 130.9, 129.7, 128.4, 127.8, 127.7, 127.4, 127.1, 120.7, 118.6, 114.5, 112.4, 111.1, 69.2, 20.2, 17.4. HRMS (ESI-TOF, m/z): calcd for C22H23N2O ([M+H]+) 331.1800; found 331.1810. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With sodium acetate; In ethanol; water; at 100℃; for 0.333333h; | To a stirred suspension of <strong>[60480-83-3]2,4-dimethylphenylhydrazine hydrochloride</strong> (951 mg, 5.51 mmol) and sodium acetate (452 mg, 5.51 mmol) in water (5 mL) was added 3-methoxybenzaldehyde (500 mg, 3.67 mmol) in EtOH (3 mL). The reaction mixture was heated to 100 C and held at this temperature for 20 min with vigorous stirring. The mixture was cooled to 0 C, the orange sticky oil accumulated at the bottom of the flask. The yellow solution was decanted and washed with cold water. The sticky oil was stored in refrigerator. After the sticky oil solidified, it was washed with hexanes and dried to afford 1 (800 mg, 86%) as a yellow solid, which was stored at -20 C; mp 58-59 C. 1H NMR (DMSO-d6): delta 9.48 (s, 1H), 8.08 (s, 1H), 7.32 (d, J = 8.0 Hz, 1H), 7.29 (d, J = 8.0 Hz, 1H), 7.20-7.19 (m, 2H), 6.92 (d, J = 8.0 Hz, 1H), 6.88-6.86 (m, 2H), 3.80 (s, 3H), 2.19 (s, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In ethanol; at 20℃; for 1h; | A mixture of 3-methoxybenzaldehyde (500 mg, 3.67 mmol) and <strong>[60480-83-3](2,4-dimethylphenyl) hydrazine hydrochloride</strong> (632 mg, 3.67 mmol) in EtOH (10 mL) was stirred at room temperature for 1 h, obtained solid was filtered off, washed with ethanol and dried under vacuum to afford hydrazone hydrochloride 1 (960 mg) in 90% yield as a light brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In ethanol; at 20℃; for 2h; | A mixture of 3,4-diethoxybenzaldehyde (300 mg, 1.54 mmol) and <strong>[60480-83-3](2,4-dimethylphenyl) hydrazine hydrochloride</strong> (266 mg, 1.54 mmol) in EtOH (5 mL) was stirred at room temperature for 2 h, precipitated solid was filtered off, washed with ethanol and dried under vacuum to afford hydrazone hydrochloride 2 (480 mg) in 89% yield as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; In ethanol; at 78℃; | General procedure: A mixture of compound 5 (0.360 g, 1 mmol) and various phenylhydrazines 6a-6ad (0.145-0.225 g,1 mmol) in dry EtOH (10 mL) were stirred at 78C in the presence of CH3COONa (0.099 g,1.2 mmol). After completion of the reaction monitored by TLC, the solution was then poured into water (10 mL), the white precipitate was filtered and washed with water and dried. The crude product was recrystallized from ethyl acetate/light petroleum ether to give compounds 7a-7ad. Then to a solution of compounds 7a-7ad(0.450-0.529 g, 1 mmol) in toluene (5 mL), 48% BF3*OEt2 (48% solution in Et2O, 0.05 mL, 0.17 mmol) was added dropwise and the mixture was heated under a nitrogen atmosphere at 118C. After completion of the reaction monitored by TLC, water (10 mL) was added to the mixture, which was next neutralized with NaHCO3, and the organic phase was separated and dried over Na2SO4. After evaporation in vacuo, the crude product was purified by column chromatography to give product 9a-9ad. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | In isopropyl alcohol;Reflux; | General procedure: A mixture of compound 10 (0.376 g, 1 mmol) and various phenylhydrazines 6a-6ad (0.145-0.225 g, 1 mmol) in isopropanol (10 mL) were stirred under reflux. After completion of the reaction monitored by TLC, the reaction mixture was concentrated under vacuum, and extracted with CH3CO2C2H5 and H2O. At last the organic layer was washed with saturated NaCl aqueous solution, dried with Na2SO4 and concentrated under vacuum. The residue was purified by column chromatography on silica to give product 11a-11ad. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With hydrogenchloride; In ethanol; water; at 20℃; | 5.2.12 1-(2,4-Dimethylphenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (12) The reaction of 1-<strong>[60480-83-3](2,4-dimethylphenyl)hydrazine hydrochloride</strong> (69.1 mg, 0.40 mmol) with 2-acetyl-5,5-dimethyl-1,3-cyclohexanedione (72.9 mg, 0.40 mmol) in ethanol (1.2 mL) at room temperature overnight, by a procedure similar to that for 20 using concd HCl (0.40 mL) instead of H2SO4 and the crude product was purified by flash chromatography on silica gel eluting with EtOAc/hexane (4:1), gave 1-(2,4-dimethylphenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one 12 (48.5 mg, 42%) as a powder. 1H NMR (CD3OD, 400 MHz) delta 7.25 (s, 1H), 7.18 (d, J = 7.6 Hz, 1H), 7.13 (d, J = 7.6 Hz, 1H), 2.48 (s, 2H), 2.46 (s, 3H), 2.39 (s, 5H), 2.03 (s, 3H), 1.07 (s, 6H); HRMS calcd for C18H23N2O (M+H) 283.1810, found 283.1817. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | With sulfuric acid; for 12h;Reflux; | General procedure: A mixture of hydrazine hydrochloride (1 mmol) and masked aldehyde (1 mmol) in 100 mL of 4% H2SO4 was heated at reflux for 12 h. The reaction mixture was cooled to room temperature and treated with aqueous NaHCO3. The tryptamine product was extracted with CH2Cl2 (4 x 50 mL). The combined organic layer was dried over anhydrous Na2SO4, filtered and the solvent was evaporated under reduced pressure. The residue was purified through neutral alumina column chromatography using ethyl acetate:hexane (1:4) as eluent to give indolyl imides 3c, 3f-k as solid. 1-(2-(5,7-Dimethyl-1H-indol-3-yl)ethyl)pyrrolidine-2,5-dione (3c): 12d 148 mg, pale yellow solid, 55%yield; M.p. 192-193C; IR (KBr, cm-1): 3348, 3125,2860, 1769, 1691, 1405, 1264; 1H NMR (400 MHz,CDCl3): delta 7.84 (br s, 1H), 7.28 (s, 1H), 7.05 (d, J =2.2 Hz, 1H), 6.83 (s, 1H), 3.83-3.79 (m, 2H), 3.03-3.00 (m, 2H), 2.62 (s, 4H), 2.43 (s, 6H); 13C NMR(100 MHz, CDCl3) : 177.26, 134.09, 128.98, 127.27,124.42, 121.95, 119.97, 115.88, 112.25, 39.58, 28.15,23.47, 21.45, 16.51. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With sulfuric acid; for 12h;Reflux; | General procedure: A mixture of hydrazine hydrochloride (1 mmol) and masked aldehyde (1 mmol) in 100 mL of 4% H2SO4 was heated at reflux for 12 h. The reaction mixture was cooled to room temperature and treated with aqueous NaHCO3. The tryptamine product was extracted with CH2Cl2 (4 x 50 mL). The combined organic layer was dried over anhydrous Na2SO4, filtered and the solvent was evaporated under reduced pressure. The residue was purified through neutral alumina column chromatography using ethyl acetate:hexane (1:4) as eluent to give indolyl imides 3c, 3f-k as solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With silver trifluoromethanesulfonate; In acetonitrile; at 70℃; for 24h;Inert atmosphere; | General procedure: To 5.0 mL of acetonitrile was added Diazo beta-keto ester 0.5 mmol And arylhydrazine. Or arylhydrazine hydrochloride (1.2 mmol) was dissolved and AgOTf (26 mg, 20 mol%) was added. The reaction was confirmed by TLC under a nitrogen atmosphere while heating to 70 C.After completion of the reaction, volatile materials were removed under vacuum, and the residue was purified by silica gel column chromatography (hexane: ethyl acetate = 30: 1) to obtain a solid compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; at 20℃; for 1h; | 3<strong>[60480-83-3](2,4-dimethylphenyl) hydrazine hydrochloride</strong> was obtained by dissolving 3-methoxybenzaldehyde (1a) (0.10 g, 0.7 mmol) in ethanol (10 mL) (0.13 g, 0.7 mmol). The mixture was stirred at room temperature for 1 hour, then concentrated under reduced pressure and the obtained residue was used for the next reaction without further purification. Triethylamine (0.3 mL, 2.2 mmol) was added to a solution of benzylidene hydrazine thus obtained in dichloromethane (5 mL), trifluoroacetic anhydride (0.1 mL, 1.1 Mmol) is slowly added at 0 C. The reaction solution was stirred for 1 hour and concentrated under reduced pressure. The obtained concentrate was purified by silica gel column chromatography (hexane: ether = 8: 1) to obtain 3a compound in the form of yellow powder(47% yield) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; at 20℃; for 1h; | 3-methoxy-4-nitrobenzaldehyde (1b) (0.15 g, 0.8 mmol) was dissolved in ethanol (15 mL) and then treated with <strong>[60480-83-3](2,4-dimethylphenyl)hydrazine hydrochloride</strong>(0.14 g, 0.8 mmol). The mixture was stirred at room temperature for 1 hour, then concentrated under reduced pressure and the obtained residue was used for the next reaction without further purification. Trifluoroacetic anhydride (0.17 mL, 1.2 mmol) was added to a solution of benzylidene hydrazine thus obtained in dichloromethane (10 mL) and pyridine (0.2 mL, 2.5 mmol) It is slowly added at 0C . The reaction solution was stirred for 1 hour and then concentrated under reduced pressure. The obtained concentrate was purified by silica gel column chromatography (hexane: ether = 8: 1) to obtain the compound 3b in the form of yellow powder (30% yield) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; at 20℃; for 1h; | 4-[(tert-butyldimethylsilyl)oxy]-3-methoxybenzaldehyde(1d) (0.27 g, 1.0 mmol) was dissolved in ethanol (20 mL) <strong>[60480-83-3](2,4-dimethylphenyl) hydrazine hydrochloride</strong> (0.18 g, 1.0 mmol), and the mixture was stirred at room temperature for 1 hour. The mixture was concentrated under reduced pressure and the resulting residue was used in the next reaction without further purification. Triethylamine (0.43 mL, 3.1 mmol) was added to a solution of benzylidene hydrazine thus obtained in dichloromethane (15 mL), trifluoroacetic anhydride (0.21 mL, 1.5 Mmol) is slowly added at 0 C. The reaction solution was stirred for 1 hour and then concentrated under reduced pressure. The resulting concentrate was purified by silica gel column chromatography (hexane: ethyl acetate = 20: 1) to obtain (E)-N'-(4-(tert-butyldimethylsilyloxy)-3-methoxybenzylidene)-N-(2,4-dimethylphenyl)-2,2,2-trifluoroacetohydrazide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With toluene-4-sulfonic acid; In ethanol; at 100℃; for 0.333333h;Microwave irradiation; | General procedure: To a solution of 2 (1.00 mmol, 315 mg) in EtOH (6 mL), PTSA monohydrate (1.00 mmol, 190 mg) and substituted phenylhydrazine hydrochloride (3b-i, 1.20 mmol) were added, and the mixture was irradiated in a closed vessel at 100 C for 20 min. After completion of the reaction, the mixture was poured into water (10 mL), neutralized by the addition of NaHCO3 and extracted with CH2Cl2 (2 15 mL). The combined organic phases were dried with anhydrous Na2SO4 and concentrated in vacuo. The crude product was purified by column chromatography with EtOAc/CH2Cl2 = 5:95 and recrystallized from acetone. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; at 80℃; for 12h; | General procedure: A mixture of substituted phenylhydrazine hydrochloride (1.5 mmol) and 1-(3-(1,3-dioxan-2-yl)propyl)-3-benzylpyrrolidine-2,5-dione (1.5 mmol) in 100 mL of 4 % H2SO4 was heated at reflux for 12 h. The reaction mixture was cooled to room temperature and treated with saturated aq. NaHCO3. The tryptamine product was extracted with CH2Cl2 (4 x 50 mL). The combined organic layer was dried over anhydrous Na2SO4, filtered and the solvent was evaporated under reduced pressure. The residue was purified through neutral alumina column chromatography using ethyl acetate : hexane (1:4) as eluent to give 3b-3g in pure form. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; In dichloromethane; at 0℃; for 2h; | General procedure: To a solution of 2-chlorophenyl chloroformate (0.01 mol) in dichloromethane (15 mL), a solution of phenylhydrazinehydrochlorides (2a-f) (0.01 mol) in dichloromethane (10 mL) and pyridine (7-8 drops) were added. Then the mixture was stirred at room temperature for 2-3 h. The progress of the reaction was monitored by TLC. After completion, the reaction mixture was poured in to ice cold water, solids separated were filtered, washed successively with ice cold hydrochloric acid (5 %) and water and dried to obtain the hydrazones (3a-f). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium acetate; In ethanol; water;Heating; | General procedure: A series of new hydrazones were synthesized by a known procedure [11], 1-(1-hydroxynaphthalen-2-yl)ethanone (1) (0.001 mol) in 15 mL ethyl alcohol was added to a solution of phenylhydrazine hydrochlorides 2(a-f) (0.001 mol) and sodium acetate (0.01 mol) in water and the mixture was heated at 90-95 C for 3 h. After completion of reaction, it was allowed to cool to room temperature, precipitated hydrazones were collected and purified by crystallization from methanol to give the compounds 3(a-f). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 0.166667h;Inert atmosphere; | 10052] In 10 mL of methanol was dissolved 2,4-dimeth- ylphenylhydrazide hydrochloride (1.72 g, 10 mmol). To the solution, <strong>[186534-02-1]3,5,6-trimethylpyrazine-2-carbaldehyde</strong> (1.50 g, 12 mmol) was added with an ice-bath under the protection of N2. After the mixture was stirred for 10 mm, a lot of brick red precipitate showed and the reaction was then complete. The mixture was filtered through a suction funnel, and the brick red solid was transferred to a vacuum oven to be dried for using directly in the next reaction step of the reaction. The red brick intermediate (3.04 g, 10 mmol) was dissolved in 25 mL of methanol, and 1.68 ml of anhydrous triethylamine and 1.7 ml of trifluoroacetic anhydride were added respectively with an ice-bath under the protection of N2, and the reaction was run for 30 minutes. The reaction was monitored by TLC till completion. The resulting material was extracted with Ethyl acetate, dried over anhydrous Na2504, separated by a silica gel colunm (ethyl acetate:petroleum ether=1 :3) to get T-006 as a light yellow solid (3.25 g, 89.3%). ESI-MS: [M+H] mlz 365.1. ?H-NMR (CDC13, 300 MHz) oe: 2.1 (s, 3H), 2.42 (s, 3H), 2.46 (s, 3H), 2.54 (s, 3H), 2.85 (s, 3H), 7.08 (d, j=7.05 Hz, 1H), 7.24 (d, J=7.21 Hz, 1H), 7.25 (s, 1H), 7.55 (s, 1H); Anal. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; for 0.166667h;Cooling with ice; Inert atmosphere; | In 10 mL of methanol was dissolved 2,4-dimethylphenylhydrazide hydrochloride (1.72 g, 10 mmol). To the solution, <strong>[186534-02-1]3,5,6-trimethylpyrazine-2-carbaldehyde</strong> (1.50 g, 12 mmol) was added with an ice-bath under the protection of N2. After the mixture was stirred for 10 min, a lot of brick red precipitate showed and the reaction was then complete. The mixture was filtered through a suction funnel, and the brick red solid was transferred to a vacuum oven to be dried for using directly in the next reaction step of the reaction. The red brick intermediate (3.04 g, 10 mmol) was dissolved in 25 mL of methanol, and 1.68 ml of anhydrous triethylamine and 1.7 ml of trifluoroacetic anhydride were added respectively with an ice-bath under the protection of N2, and the reaction was run for 30 minutes. The reaction was monitored by TLC till completion. The resulting material was extracted with Ethyl acetate, dried over anhydrous Na2SO4, separated by a silica gel column (ethyl acetate:petroleum ether=1: 3) to get T-006 as a light yellow solid (3.25 g, 89.3%). ESI-MS: [M+H]+ m/z 365.1. 1H-NMR (CDCl3, 300 MHz) delta: 2.1 (s, 3H), 2.42 (s, 3H), 2.46 (s, 3H), 2.54 (s, 3H), 2.85 (s, 3H), 7.08 (d, j=7.05 Hz, 1H), 7.24 (d, J=7.21 Hz, 1H), 7.25 (s, 1H), 7.55 (s, 1H); Anal. (C18H19F3N4O) C, H, C; found C, 59.44%, H, 5.319%, N, 15.23%; requires: C, 59.33%, H, 5.26%, N, 15.38%. |
Tags: 60480-83-3 synthesis path| 60480-83-3 SDS| 60480-83-3 COA| 60480-83-3 purity| 60480-83-3 application| 60480-83-3 NMR| 60480-83-3 COA| 60480-83-3 structure
[ 24006-09-5 ]
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