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CAS No. : | 2243-83-6 | MDL No. : | MFCD00004093 |
Formula : | C11H7ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XNLBCXGRQWUJLU-UHFFFAOYSA-N |
M.W : | 190.63 | Pubchem ID : | 75246 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.13 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.44 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 4.26 |
Log Po/w (WLOGP) : | 3.22 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 3.47 |
Consensus Log Po/w : | 3.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.21 |
Solubility : | 0.0118 mg/ml ; 0.0000618 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.33 |
Solubility : | 0.00891 mg/ml ; 0.0000467 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.64 |
Solubility : | 0.00437 mg/ml ; 0.0000229 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.03 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
100% | With ammonia; In methanol; | 2-Naphthoyl chloride (2.21 g, 11.6 mmol) was dissolved in a MeOH/NH3 solution (2 M, 20 mL) and was allowed to stir overnight. Volatiles were removed and the resulting white solid was triturated with EtOAc. The solid was filtered and washed with cold EtOAc to yield a white solid which was used without further purification (1.98 g, 100percent yield). m.p. 191-192° C. 1H NMR (CDCl3) delta 8.39 (s, 1H, ArH) , 7.90 (4H, ArH), 7.57 (m, 2H, ArH). 13C NMR (CDCl3) delta 169.3, 135.0, 132.6, 130.5, 129.0, 128.6, 128.1, 127.9, 127.8, 126.9, 123.7. IR (nujol) vmax cm-1: 3400, 3210, 1650, 1628, 1512, 1510. |
52% | With ammonia; In tetrahydrofuran; water; at 20℃; for 4h;Cooling with ice; | A solution of 2-naphthoyl chloride (5.70 g, 29.9 mmol) in tetrahydrofuran (60 ml) was added dropwise to a mixture of 28 percentaqueous ammonia (20 ml) and tetrahydrofuran (30 ml) with stirring under ice cooling, and the mixture was stirred at room temperature for 4 hrs. The solvent was distilled off under reduced pressure, and water was added to the residue. The precipitates were collected by filtration and dried to give 2-carbamoylnaphthalene (2.68 g, 52 percent) as a colorless solid. IR (Nujol): 3378, 3194, 1685, 1655 cm-1; APCI-MS m/z: 172 [M+H]+. |
52% | With ammonium hydroxide; In tetrahydrofuran; at 20℃; for 4h;Cooling with ice; | (Preparation 1) [0083] 1) A solution of 2-naphthoyl chloride (5.70 g, 29.9 mmol) in tetrahydrofuran (60 ml) was added dropwise to a mixture of 28percent aqueous ammonia (20 ml) and tetrahydrofuran (30 ml) with stirring under ice cooling, and the mixture was stirred at room temperature for 4 hrs. The solvent was distilled off under reduced pressure, and water was added to the residue. The precipitates were collected by filtration and dried to give 2-carbamoylnaphthalene (2.68 g, 52percent) as a colorless solid. IR (Nujol) : 3378, 3194, 1685, 1655 cm-1; APCI-MS m/z: 172 [M+H]+. |
With ammonia; In dichloromethane; water; at 0℃; for 1h; | To a solution of 2-naphthoic acid (25 g, 0.145 mol) in MC (200ml), oxalyl chloride (38 ml, 0.4356 mol) and a catalytic amount of DMF wereadded and stirred at room temperature for 2hrs. After the solvent wasevaporated, the crude acyl chloride was diluted with MC (200 ml), to which asolution of ammonium hydroxide in water (160 ml) was dropwise added at anice bath temperature. After stirring for 1 hr, the precipitated product wascollected by suction filtration, triturated in hexane and dried to obtain the titlecompound, which was used next step without further purification. | |
With ammonia; In tetrahydrofuran; at 0 - 20℃; for 5.5h; | A solution of Naphthalene-2-carbonyl chloride obtained from Step A was dissolved in THF (30 mL) and this was cooled down to O0C. Ammonia gas was passed for approximately 1.5 hrs through the solution and the reaction was stirred at room temperature under a closed system for 4 hrs. A white solid precipitate was observed in the reaction mixture. The reaction mixture was dissolved in ethyl acetate and washed using water followed by brine solution. The organic layer was separated and dried over sodium sulphate and the volatiles were evaporated off in vacuo to afford the crude product.The crude product was purified by column chromatography using neutral silica gel of 60- 120 mesh size. A gradient of 50-60 percent ethyl acetate in hexane was used for elution of the title compound (0.8 g). | |
With ammonium hydroxide; In dichloromethane; at 20℃; | Procedure for the synthesis of amides 2Amides 2 were prepared by reaction of naphtoic acids 1 (lmmol) commercially available with 2 mL of S0C12 and 0.5 mL of Et3 . The mixture was refluxed for 30 minutes and acyl chloride was dissolved in CH2C12 and was added to a solution of NH40H. The mixture was shaken at room temperature for 4-24 h. The alkaline layer was extracted with CH2C12 and organic layers were combined and dried over Na2SC>4 and concentrated. In some cases, the amide precipitated before separation of the two layers and was isolated by filtration. The amides were purified by column chromatography in the elution conditions reported in the experimental data for each example reported. | |
With ammonium hydroxide; In dichloromethane; water; at 20℃; for 4h; | General procedure: Amides 7a?e were prepared from the corresponding commercially available carboxylic acids (1 mmol) 6a?e treated with an excess of SOCl2 (7 mmol) in presence of Et3N (0.1 mmol) under reflux for 1 h. The corresponding acylchloride was added to a mixture (45 mL) of NH4OH (28percent), H2O and CH2Cl2 (1:1:1). The mixture was stirred at room temperature for 4 h. Insoluble amides 7a?d were separated by filtration while the amide 7e was obtained removing the solvent under vacuo. The crude was washed with H2O (20 mL) and extracted with AcOEt (3 × 20 mL). | |
With ammonium hydroxide; In tetrahydrofuran; at 20℃; for 2h; | General procedure: To a solution of an appropriate substituted carboxylic acid (10 mmol) in CHCl3 (50 mL) was added thionyl chloride (3.6 mL, 50 mmol), dropwise over 10 min. The resulting solution was refluxed for 8 h and then concentrated in vacuo. The residual light brown oil was dissolved in THF (50 mL), diluted with a solution of 30percent NH4OH (6 mL), and stirred at room temperature for an additional 2 h. At that point, saturated aqueous NaHCO3 (10 mL) was added and the reaction mixture was extracted with EtOAc (3 × 30 mL). The combined organic layer was washed with brine (50 mL), dried over anhydrous Na2SO4, and concentrated in vacuo. The crude amide was carried directly to the next step without further purification. | |
With ammonium hydroxide; In dichloromethane; at 20℃; | General procedure: Amides 2 were prepared by reaction of naphtoic acids 1 (1 mmol) commercially available with 2 mL of SOCl2 and 0.5 mL of Et3N. The mixture was refluxed for 30 minutes and acyl chloride was dissolved in CH2Cl2 and was added to a solution of NH4OH. The mixture was shaken at room temperature for 4-24 h. The alkaline layer was extracted with CH2Cl2 and organic layers were combined and dried over Na2SO4 and concentrated. In some cases, the amide precipitated before separation of the two layers and was isolated by filtration. The amides were purified by column chromatography in the elution conditions reported in the experimental data for each example reported. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 18.5h;Cooling with ice; | A mixture of 2-naphthoyl chloride (20 g, 0.12 mol) and Nu,Omicron-dimethylhydroxylamme hydrochloride (14 g, 0.14 moi) in dichloromeihane (1 L) was stirred, cooled in an ice bath and treated withdiisopropylethylaniine (39 g, 0.30 mol. 54 mL) dropwise over 30 minutes. The mixture warmed to 20 C over 2 hours then stirred an additional 1 6 hours. The solvents were evaporated and the residual solid was dissolved in ethyl acetate (500 mL) and water (500 mL). The organic layer was separated and washed with IN HC1 (300 mL), water (300 mL) and brine (200 mL). The organic phase was dried (Na2S04) and evaporated to leave the product as a light tan oil (22.1 g, 86%). Mass EST. m/z 21 6 (M+ ). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In ethyl acetate at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With triethylamine; In dichloromethane; at 0 - 25℃; for 2h; | A. naphthalene-2-carboxylic acid[(1-methoxycarbonyl)cyclohexyl]-amide <strong>[37993-32-1]1-Amino-cyclohexanecarboxylic acid methyl ester hydrochloride</strong> (1 g, 5.2 mmol) and triethylamine (1.44 ml, 10.3 mmol, 2 eq.) are dissolved in dichloromethane (15 ml) and 2-naphthoyl chloride (1 g, 5.2 mmol, 1 eq.) is added at 0.. The reaction mixture is stirred at 0-25 for 2 hours and hydrochloric acid is added.. The mixture is extracted with ethyl acetate, the organic layer is washed with saturated sodium bicarbonate solution, dried over sodium sulfate and evaporated.. Chromatography on silica gel (n-hexane/ethyl acetate=10/1, 5/1, 3/1 and 1/1) gives the product in 93% yield. Rf=0.30 (n-hexane/ethyl acetate=3/1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With sodium hydrogencarbonate; In acetone; for 18.0h; | Step 4: To a stirred solution of <strong>[401568-70-5]2-amino-4-hydroxy-benzoic acid methyl ester</strong> (0.334 g, 2 mmol) in acetone (20 ml) with NaHCO3 (0.202 g, 2.4 mmol) under nitrogen was added 2-naphthoylchloride (0.381 g, 2 mmol). After 18 h, the reaction mixture was concentrated and the residue partitioned between EtOAc (300 ml) and water (30 ml). The layers were shaken, separated and the organic layer washed with water (3×40 ml), brine (2×30 ml), dried over Na2SO4, filtered, concentrated and dried to give a solid (570 mg). The solid was recrystallized from acetonitrile to give 4-hydroxy-2-(naphthoylamino)-benzoic acid methyl ester (0.425 g, 1.323 mmol, 66%) as an off-white solid, mp 246-248 C. 1H NMR (DMSO-d6) delta 3.90 (s, 3H), 6.61 (d, 1H), 7.60-7.70 (m, 2H), 7.95 (d, 1H), 7.99-8.08 (m, 2H), 8.14 (d, 2H), 8.30 (s, 1H), 8.58 (s, 1H), 10.65 (s, 1H), 12.12 (s, 1H); mass spectrum [ES(-)], m/z 320 (M-H)-. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium diisopropyl amide; In tetrahydrofuran; water; | EXAMPLE 8 Preparation of cis 3-hexen-1-yl 3-(beta-naphthyl)-3-oxo-propionate Lithium diisopropylamide (133.0 mL of a 2.0 M solution, 0.266 mol) is placed into a 500 mL three-necked round-bottomed flask fitted with a magnetic stirrer, internal thermometer, argon inlet, and addition funnel. The flask is cooled to -78 C. cis 3-Hexenyl acetate (17.80 g, 0.125 mol) is dissolved in THF (10 mL) and the resulting solution added to the flask over 45 min. Once addition is complete, the mixture is stirred for an additional 15 min. before being treated with a solution of 2-naphthoyl chloride (22.51 g, 0.118 mol) dissolved in THF (30 mL) over 30 min. The mixture is warmed to -20 C. and stirred at that temperature for 18 h. After warming to 0 C., the mixture is quenched with 20% HCl (70 mL). The mixture is poured into a separatory funnel containing ether (150 mL) and water (250 mL). The aqueous layer is extracted with ether (150 mL). The combined organic layers are washed with saturated NaHCO3 solution (2*100 mL), water (2*150 mL) and brine (150 mL), dried over MgSO4 and filtered. The solvent is removed by rotary evaporation to give an orange/red oil. The oil is purified by column chromatography (elution with 2% ethyl acetate/petroleum ether) to yield a colorless oil having 1 H and 13 C NMR spectra consistent with the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With pyridine; at 0℃; for 1h; | To a cooled (ice-bath) solution of intermediate B (170mg, 0.86mmol) in pyridine (1 ml) was added 2-naphthoyl chloride (180mg, 0.94mmol). The mixture was stirred for 1 h, then water (8ml) was added. The resulting precipitate was collected by filtration, and dried under vacuum to afford the title compound (314mg, 100%). 1H NMR (300 MHz, CDCI3) δ: 1.47 (9H, s), 1.85 (2H1 s), 2.71 (1 H, d), 3.40-3.50 (2H, m), 3.82 (2H, d), 6.37 (1 H, br s), 7.54-7.60 (2H, m), 7.81 (1 H, dd), 7.88-7.95 (3H, m), 8.26 (1 H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With n-butyllithium; In tetrahydrofuran; hexane; water; | EXAMPLE 1 4-(2-Naphthoyl)-<strong>[25186-47-4]3,5-dichlorotoluene</strong> To a cold (-60 C.) stirred solution of <strong>[25186-47-4]3,5-dichlorotoluene</strong> (2.5 g, 15.5 mmol) in 30 ml of dry tetrahydrofuran under a nitrogen atmosphere, a 2.6 M solution of n-butyllithium in hexane (6.3 ml, 16.3 mmol) was added slowly over 15 minutes. The reaction mixture was stirred for an additional 30 minutes at -60 C. and then treated dropwise with a solution of 2-naphthoyl chloride (2.95 g, 15.5 mmol) in 15 ml of dry tetrahydrofuran over 15 minutes. The reaction mixture was stirred for 4 hours at -60 C. and then quenched with 4 ml of saturated NH4 Cl solution. The mixture was permitted to come to room temperature at which point it was diluted with 20 ml of water and 20 ml of ether. The layers were separated and the aqueous layer further extracted with ether. The combined extracts were washed with brine, dried with anhydrous magnesium sulfate and concentrated under reduced pressure to give 4.76 g of crude product. This material was chromatographed on silica gel (20:1 hexane:ethyl acetate) to give 1.71 g of pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14.0 g (47%) | AlCl3; | Step 1 (2-Bromo-4-methoxyphenyl)(2-naphthyl)methanone AlCl3 (17.48 g; 131.1 mmol) was added portionwise to a mixture of 3-bromocresol (16.04 g; 87.4 mmol) and 2-naphthoyl chloride (25.00 g; 131.1 mmol) in 50 mL of CHCl3 gave 14.0 g (47%) of the title compound. 1H NMR (CDCl3) delta3.78 (3H, s), 6.92 (1H, dd), 7.19 (1H, d), 7.38 (1H, d), 7.50 (1H, t), 7.59 (1H, t), 7.89 (3H, m), 7.95 (1H, dd) and 8.18 (11H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | Example 215 7-[Naphthalene-2-carbonyl)-amino]heptanoic acid methyl ester (3/55) Using an analogous method (J6), the title compound was obtained from 2-naphthoyl chloride (1/53) and <strong>[17994-94-4]methyl 7-aminoheptanoate hydrochloride</strong> (2f). Yield 85%. 1H NMR (CDCl3, HMDS), delta: 1.16-1.83(m, 8H); 2.32(t, J=7.0 Hz, 2H); 3.49(q, J=6.0 Hz, 2H); 3.63(s, 3H); 6.32(br s, 1H); 7.40-7.56(m, 2H); 7.72-8.05(m, 4H); 8 27(s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In toluene at 20℃; for 24h; | ||
With triethylamine In dichloromethane at 20℃; Cooling with ice; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With triethylamine; In dichloromethane; at 20℃; for 4h;Inert atmosphere; | To a solution of H-L-Pro-OtBu (HCl) salt (1.00 g, 4.8 mmol) in anhydrous dichloromethane (35 mL) at room temperature under an atmosphere of argon were added triethylamine (2.0 mL, 14.4 mmol) and 2-naphthoyl chloride (1.12 g, 5.9 mmol). The solution was stirred at room temperature over a period of 4 h. The resulting solution was evaporated with silica gel and then purified by FCC (EtOAc/hexanes, 7:3) to give 1.51 g (96%) of title compound 19. 1H NMR (acetone- d6) delta: 1.18 and 1.49 (2s, (CH3)3C, two rotomers), 2.00 and 2.35 (2m, 3H and IH, 2 x CH2 of proline), 3.68 (m, CH2N of proline), 4.48 (m, NCHCO of proline), 7.59 (m, 2 x CH of naphthalene), 7.66 (d, J = 8.4 Hz, 1 x CH of naphthalene), 7.97 (m, 2 x CH of naphthalene), 8.12 (s, 1 x CH of naphthalene). LRMS for C20H24NO3 [M + H]+ : 325.9 m/z. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With aluminum (III) chloride In carbon disulfide at 40℃; for 72h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In m-xylene; at 20℃; for 16h;Reflux; | In a flame dried rbf charged with nitrogen, a mixture of 2-naphthoic acid (0.516g, 3 mmol), anhydrous m-xylene (14.83 mL) and thionyl chloride (11 mL) were refluxed for 2 hours. Rf = TLC(Si02, 5% EtOAc/CH2Cl2) showed reaction was complete. The solvent was removed in vacuo resulting in 0.604 g of creamy white crystals of 2-naphthoyl chloride (100% yield). Fresh anhydrous m-xylene (5 mL) was added to 2-naphthoyl chloride (0.416 g, 2 mmol) and allowed to stir for 5 minutes, then a mixture of 2-amino-3 -hydroxy-benzoic acid methyl ester (0.334 g, 2 mmol), triethylamine (3 mL) were added. The mixture was allowed to stir at room temperature for 4 hours, then the reaction mixture was heated to reflux and allowed to stir at refluxed temperature for 12 hours. The cooled mixture diluted with 100 mL of EtOAc and transferred to a separatory funnel, washed with of 0.1 M HC1 (1 x 50 mL), H20 (1 x 50 mL) saturated NaHCOs (1 x 50 mL), H20 (1 x 50 mL), and saturated NaCl (1 x 50 mL) , respectively. The product was dried over Na2S04; solvent was removed under pressure and concentrated in vacuo. The resulting 0.578 g of reddish-brown product was placed in a flame-dried rbf under N2 (g), then anhydrous m-xylene (14.4 mL), and PPTS (0.904g, 3.6 mmol) were added. The reaction mixture refluxed for 4 hours. The cooled mixture was diluted with 100 mL EtOAc and transferred to a separatory funnel, washed with saturated NaHCCb (1 x 50 mL), H20 (4 x 50 mL), and saturated NaCl (1 x 50 mL), dried over Na2S04; solvent was removed under pressure and concentrated in vacuo using a coldfmger. The mixture was purified using flash chromatography Yield: 0.173 g tan solid (28% yield, 4 steps). Rf = 0.40 (Si02, 3% EtOAc/CH2Cl2). ¾ NMR (400 MHz, CDCb) delta 4.09 (s, 3H), delta 7.44 (t, J=7.8, 1H), delta 7.58-7.60 (m, 2H), delta 7.82 (dd, J = 9.2 Hz, lHz, 2H), delta 7.90 (d, J = 7.3 Hz, 1H), delta 7.98-8.06 (m, 3H), delta 8.41 (dd, J = 8.7 Hz, 1.8 Hz, 1H), delta 8.89 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In dichloromethane; for 2h;Cooling with ice; | To the reaction system of the last step was added 100 mL dichloromethane. Triethylamine (12.5 mL, 0.09 mol) was added, and in an ice water bath, dichloromethane solution 30 mL of 2-naphthoyl chloride (5.72 g, 30.0 mmol) was added slowly. It was reacted in an ice water bath for 2 hours, rotate evaporated to dryness to remove the solvent, and was used for the next step directly. | |
With triethylamine; In dichloromethane; for 2h;Cooling with ice; | To the reaction system of the last step was added 100 mL dichloromethane. Triethylamine (12.5 mL, 0.09 mol) was added, and in an ice water bath, dichloromethane solution 30 mL of 2-naphthoyl chloride (5.72 g, 30.0 mmol) was added slowly. It was reacted in an ice water bath for 2 hours, rotate evaporated to dryness to remove the solvent, and was used for the next step directly. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | In tetrahydrofuran; at 20℃; | A solution of 4-aminophenoxyisobutryic acid (0.95 gm) (0.01 mol) and 1.93 gm (0.01 mol) of 2-naphthoylchloride in 15 ml tetrahydrofuran was stirred at room temperature overnight. This was concentrated by heat to remove the tetrahydrofuran (boiling mildly) and then this was acidified with acetic acid. The precipitate turned to a mass which was cooled in a freezer. Water (50 ml) was added and the mixture was filtered and the solid was washed again with water and then air dried. The yield was 3.45 gm. (100%) MP 158-168 C. MW 349 C21H19NO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.21 g | With potassium carbonate; In water; ethyl acetate; at 0 - 20℃; for 4h; | General procedure: To the carboxylic acid (10mmol) was added thionyl chloride (20 mmol) followed by a catalytic amount ofDMF (1 drop). The mixture was stirred at 0 C until completion (ca. 3 h). Thesolvent was then removed under reduced pressure to afford the crude acidchloride. Alkoxyamine hydrochloride (11 mmol) was added to a mixture of K2CO3(20 mmol) in a 2:1 mixture of EA: H2O (0.2 M). The resultingsolution was cooled to 0 C followed by dropwise addition of the crude acidchloride dissolved in EtOAc (50 mL). The reaction was allowed to stir for 4 hwhile reaching room temperature. The two layers were separated, and the aqueousphase was extracted with EA (50 mL × 2). The combined organic phase was driedover anhydrous Na2SO4,filtered, and evaporated under reduced pressure. The residue was purified by flash columnchromatography on silica gel to give the desired products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With sodium hydrogencarbonate In dichloromethane at 0℃; for 5h; | N-(2,3-Dihydro-Benzo[1,4]Dioxin-6-yl) 2-Naphthamide (SPA099;C19H15O3N). To a solution of 2,3-dihydro-benzo[1,4]dioxin-6-amine (349mg,2.31 mmol) and NaHCO3 (222 mg, 2.64 mmol) in 10 ml ofCH2Cl2 wasadded 2-naphthoyl chloride (400 mg, 2.10 mmol) at 0°C slowly, and thereaction mixture was stirred for 5 hours at 0°C. The reaction mixturewas diluted with 1N HCl solution and extracted with EtOAc. The organic layer was washed with 1 N NaOH solution and brine and thendried over MgSO4. The solvent was removed in vacuo, and the residue was triturated with Et2O to give 580 mg (90%) of SPA099 as a white solid: 1H NMR (500 MHz, CDCl3): d 8.30 (s, 1H), 8.06 (bs, 1H),7.83∼7.85 (m, 4H), 7.49∼7.56 (m, 2H), 7.31 (d, J 5 1.9 Hz, 1H), 7.06(dd, J51.9, 8.6 Hz, 1H), 6.82 (d, J58.6 Hz, 1H), 4.23 (s, 4H); 13CNMR(125 MHz, CDCl3)): d 165.66, 143.60,140.70, 134.81, 132.63, 132.23,131.70, 128.97, 128.68, 127.80, 127.47, 126.89, 123.58, 117.30, 114.01,110.23, 64.46, 64.33. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Benzo perylene 27.6 g (0.1 mole) and methoxybenzoylchloride 17g (0.1mole) were added to 1,2-dichloroethane (312g) in a 2-neck-flask of 500ml equipped with amechanical stirrer and a cooling pipe. 15 minutes later, trichloro aluminum 15g(0.11 mole) was slowly added to the flask and the reaction was carried out for1 hour at room temperature. A thin layer chromatography was used to check that benzoperylene was completely exhausted. 2- naphthoyl chloride 19g (0.1 mole) andtrichloro aluminum 15 g (0.11 mole) were additionally added to the reactioncompound to keep conduct the reaction for 5 hours at room temperature. Afterthe reaction was complete, trichloro aluminum 15 g (0.11 mole) was removed byusing water, and then it was concentrated by an evaporator. The obtainedcompound was added to a 2-neck-flask with 500ml equipped with a machine stirrerand a cooling pipe. 1-dodecanethiol 45g (0.23 mole), potassium hydroxide 18g(0.3 mole) and N,N- dimethylformamide 250g were also added to the flask andstirred for 5 hours at room temperature. After the reaction was complete, the reactant wascooled and neutralized with 7percent hydrochloric acid solution to over pH5, whichresulted in producing precipitate. The precipitate was dissolved in methylenechloride300g to separate the organic solvent. The separated layer of the organicsolvent was concentrated by an evaporator to obtain a compound without methyl.tetrahydrofuran 160g was added to the obtained compound. Sodium borohydride 16g(0.42 mole) was slowly added and stirred for 12 hours at room temperature. Whenthe reaction was complete, it was acidifided with 7percent hydrochloric acid solutionto over pH 5 and extracted with ethylaccetate. The organic solvent wasdecompressed to obtain monomer representing Formula 4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Benzo perylene (27.6 g, 0.1 mole) and methoxybenzoyl chloride (17g,0.1 mole) were added to 1,2-dichloroethane (312g) in a 2-neck-flask of 500ml equipped with amechanical stirrer and a cooling pipe. 15 minutes later, trichloro aluminum (15g,0.11 mole) was slowly added to the flask and the reaction was carried out for 1hour at room temperature. A thin layer chromatography was used to check thatbenzo perylene was completely exhausted. 2- naphthoyl chloride (19g, 0.1 mole)and trichloro aluminum (15g, 0.11 mole) were additionally added to the reactioncompound to keep conducting the reaction for 5 hours at room temperature. Afterthe reaction was complete, trichloro aluminum 15 g (0.11 mole) was removed byusing water, and then it was concentrated by an evaporator. The obtainedcompound was added to a 2-neck-flask with 500ml equipped with a machine stirrerand a cooling pipe. 1-dodecanethiol (45g, 0.23 mole), potassium hydroxide (18g,0.3 mole) and N,N- dimethylformamide (250g) were also added to the flask andstirred for 5 hours at 130. After the reaction was complete, the reactant wascooled and neutralized at over pH5with 7percent hydrochloric acid solution, whichresulted in producing a precipitate. The precipitate was dissolved in methylenechloride (300g) to separate the organic solvent. The separated layer of theorganic solvent was concentrated by an evaporator to obtain a compound withoutmethyl. Benzo perylene compound from which methyl was removed was dissolved intetrahydrofuran 160g to produce a solution. The solution was cooled to 0, followed by an addition of trimethylamine (15g, 0.15 mole). diphenylphosphinicchloride (DPP-Cl) (30g, 0.12 mole) was slowly added dropwise to the solutionand stirred for 9 hours at room temperature. The reaction was complete; thereactant was extracted by using ammonium chloride solution and ethyl acetate.The solvent was removed through a decompression of the solution. Tetrahydrofuran(160g) was added to the compound to obtain a solution. When the reaction wascomplete, it was neutralized at over pH 5 with 7percent hydrochloric acid solution andextracted with ethyl acetate. The organic solvent was decompressedto obtain monomer representing Formula 1ccc. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminum (III) chloride; In 1,2-dichloro-ethane; at 80℃; for 2h; | The flask was charged with coronene (30.0g, 0.1mol), acetyl chloride (7.9g, 0.1mol) and 2-naphthoyl chloride (19.0g, 0.1mol) in 1,2-dichloroethane (200mL) Aluminum trichloride (26.7 g, 0.2 mol) was slowly added while stirring. After the addition, the temperature was raised to 80 DEG C and the reaction was further performed for 2 hours. After the reaction was completed, the reaction product was slowly cooled to room temperature, and then 100.0 g of distilled water was added thereto. After vigorous stirring, the reaction product was allowed to stand. After removing the water, 100.0 g of distilled water was added again, and the same operation was repeated. The solvent was removed from the organic solvent layer using magnesium sulfate (MgSO4), and then the solvent was removed under reduced pressure. Then, the organic solvent layer was dissolved in 60.0 g of tetrahydrofuran, and slowly poured into hexane prepared in advance. The obtained solid was filtered and dried to obtain the following compound (e). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With sodium hydrogencarbonate; In dichloromethane; at 0 - 20℃;Inert atmosphere; | General procedure: To a solution of MeNHOHHCl (459.0 mg, 5.50 mmol, 1.1 equiv; for 1f, 1i, 1k, 1l and 1m) or iPrNHOHHCl (614 mg, 5.50 mmol, 1.1 equiv; for 1b) or tBuNHOHHCl (691 mg, 5.5 mmol, 1.1 equiv; for 1c) in DCM (70 mL) was added NaHCO3 (1.05 g, 12.5 mmol, 2.5 equiv) at room temperature. Then the mixture was cooled to 0 C and a solution of the corresponding acyl chloride (5.00 mmol, 1.0 equiv) in DCM (30 mL) was added. After stirring overnight at rt, the insoluble precipitate was filtered off and the solvent was concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to provide the corresponding hydroxamic acid (1b, 1c, 1f, 1i, 1k, 1l or 1m). 4.3.1 N-hydroxy-N-isopropyl-2-naphthamide (1b) DCM-MeOH (v/v=70:1), brown solid, 676mg, 59% yield; IR (thin film): 2986, 2776, 1585, 1562, 1477, 1362, 1331, 1192, 1129, 1057, 903, 865, 820, 784, 751cm-1; 1H NMR (400MHz, CDCl3) delta 8.02 (s, 1H), 7.92-7.87 (m, 3H), 7.60-7.54 (m, 3H), 4.29 (dt, J=12.8, 6.4Hz, 1H), 1.34 (s, 3H), 1.32 (s, 3H); 13C NMR (100MHz, CDCl3) delta 167.0, 134.4, 132.7, 130.1, 128.8, 128.7, 128.0, 127.8, 127.1, 124.3, 52.8, 19.9; HRMS (ESI): m/z calcd for C14H15NO2Na [M+Na]+ 252.0995 found 252.0996. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14%; 75% | With sodium hydrogencarbonate; In dichloromethane; at 0 - 20℃;Inert atmosphere; | General procedure: To a solution of MeNHOHHCl (459.0 mg, 5.50 mmol, 1.1 equiv; for 1f, 1i, 1k, 1l and 1m) or iPrNHOHHCl (614 mg, 5.50 mmol, 1.1 equiv; for 1b) or tBuNHOHHCl (691 mg, 5.5 mmol, 1.1 equiv; for 1c) in DCM (70 mL) was added NaHCO3 (1.05 g, 12.5 mmol, 2.5 equiv) at room temperature. Then the mixture was cooled to 0 C and a solution of the corresponding acyl chloride (5.00 mmol, 1.0 equiv) in DCM (30 mL) was added. After stirring overnight at rt, the insoluble precipitate was filtered off and the solvent was concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel to provide the corresponding hydroxamic acid (1b, 1c, 1f, 1i, 1k, 1l or 1m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64.1% | In the 1000 ml three-necked bottle,5 g of <strong>[771583-12-1]5-bromo-2-aminobenzylamine</strong> (molecular weight 200, 0.025 mol) was added, Add 150 ml of methylene chloride, stir, dissolve,Add 11 ml of triethylamine and cool to 0 C. Cooling and stirring, A solution of 20 ml of 4.75 g of beta-naphthoyl chloride dissolved in dichloromethane (molecular weight 190,0.025 moles) was slowly added. Natural to room temperature, stirring for 3 hours.Add 40 ml of water, separate the organic phase, evaporated,To obtain a solid intermediate product. The solid was dissolved in 60 ml of toluene,Add 4 ml of thionyl chloride, reflux for three days, cooling, product precipitation,Add 50 ml of concentrated aqueous ammonia, stir, and filter out 8.4 g of solid dihydro compound.The solid dihydro was dissolved in 80 ml of dichloromethane,Adding 2.3 g of manganese dioxide and stirring at room temperature for 18 hours to filter out the inorganic matter,The organic layer was evaporated to dryness and recrystallized to give 5.35 g of 6-bromo-2- (naphthalen-2-yl) quinazoline with a molecular weight of 334 in 64% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.9% | With dmap; trimethylamine; In dichloromethane; at 0 - 20℃;Inert atmosphere; | General procedure: An oven-dried round-bottomed flask (100 mL) equipped with a stir bar was charged with amine (5.0 mmol, 1.0 equiv), trimethylamine (typically, 2.0 equiv), 4-dimethylaminopyridine (typically, 0.25 equiv) and dichloromethane (typically, 40 mL), placed under a positive pressure of nitrogen, and subjected to three evacuation/backfilling cycles under high vacuum. Acyl chloride (typically, 1.1 equiv) was added dropwise to the reaction mixture with vigorous stirring at 0 C, and the reaction mixture was stirred overnight at room temperature. After the indicated time, the reaction mixture were washed with HCl (1.0 N, 30 mL), water (30 mL), brine (30 mL), dried, and concentrated. The crude product was purified by silica gel column chromatography using petroleum ether/ethyl acetate as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In tetrahydrofuran; at 20℃; for 16h; | To a solution of <strong>[20332-16-5]6-aminobenzo[d][1,3]dioxole-5-carboxylic acid</strong> (250 mg, 1.38 mmol) in THF (8 mL), was added 2-naphthoyl chloride (263 mg, 1.38 mmol) followed by Et3N (1 mL). The suspension was stirred at ambient temperature for 16 hrs after which 1N HCl was added and the resulting precipitate filtered and dried. Trituration of the isolated solid with MeOH/DCM afforded the title compound as a colorless solid. LC-MS: 336 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In tetrahydrofuran; at 20.0℃; for 16.0h; | To a solution of <strong>[79025-82-4]2-amino-5-chloro-4-methoxybenzoic acid</strong> (250 mg, 1.24 mmol) in THF (8 mL) and Et3N (1 mL, 7.2 mmol) was added 2-naphthoyl chloride (236 mg, 1.24 mmol) and the resulting solution stirred at ambient temperature for 16 hrs. The reaction was quenched with addition of IN HCl (10 mL) and stirred for 1 hr. Filtration of the precipitate afforded crude product acid which was purified by trituration from hot EtOAc. LC-MS: 356 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate; In acetonitrile; for 8h;Reflux; | Compound 2 (0.57 g, 3.00 mmol) was added to 30 mL of CH 3 CN with K 2 CO 3 (1.24 g, 9.00 mmol). After 30 min, Dansylhydrazine (0.80 g, 3.00 mmol) was slowly added to the stirred suspension, and the mixture was refluxed for 8 h. After that the material nearly reacted completely, and the crude product was purified through a silica gel chromatographic column using CH 2 Cl 2 /C 2 H 5 OH (60:1, v/v). Yield 81%. M.p. 486-488 K; 1 H NMR (400 MHz, CD 2 Cl 2 ), delta (ppm): 8.56 (d, J = 8.0 Hz, 1H), 8.50 (s, 1H), 8.31 (d, J = 8.0 Hz, 1H), 8.17 (s, 1H), 8.07 (s, 1H), 7.86-7.82 (m, 3H), 7.74 (s, 1H), 7.62 (s, 1H), 7.60 (d, J = 8.0 Hz, 1H), 7.57-7.51 (m, 2H), 7.48 (t, J = 8.0 Hz, 1H), 7.21 (s, 1H), 2.85 (s, 6H) (Fig. S4); 13 C NMR (100 MHz, CD 2 Cl 2 ), delta (ppm): 165.28, 151.13, 134.35, 131.47, 131.03, 130.75, 129.73, 128.99, 128.12, 127.85, 127.77, 127.54, 127.29, 126.95, 126.92, 126.27, 122.25, 122.16, 117.95, 114.41, 44.34 (Fig. S5); IR (KBr, upsilon, cm -1 ): 3315 (N-H), 3279 (N-H), 3182 (N-H), 3123 (N-H), 2938 (C-H), 2831 (C-H), 2782 (C-H), 1674 (C=O), 1574 (C=C), 1516 (C=C), 1430 (C=C), 1329 (S=O), 1149 (S=O), 778 (N-H) (Fig. S6); ESI-MS (m/z): 442.2 ([1 + Na] + ); calcd for C 23 H 21 N 3 O 3 S: 419.1 (Fig. S7). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | In chloroform at 80℃; for 16h; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With triethylamine; In dichloromethane;Reflux; | General procedure: 3-chloropentane-2,4-dione (1.0 equiv., 0.013 mmol)was refluxed with thiourea for 6-7 h (MeOH/H) whichyielded 1-(2-amino-4-methylthiazol-5-yl)ethenone andthen the yielded product was further refluxed with(Benzoyl chloride(R)) for 23 h (Et 3N CH2Cl2) whichlead to the formation of a parent compound that was(N-(5-acetyl-4-methylthiazol-2-yl)-4-(substituted)benzamide)(Table 1). |
Tags: 2243-83-6 synthesis path| 2243-83-6 SDS| 2243-83-6 COA| 2243-83-6 purity| 2243-83-6 application| 2243-83-6 NMR| 2243-83-6 COA| 2243-83-6 structure
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