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CAS No. : | 30913-86-1 | MDL No. : | MFCD03090515 |
Formula : | C11H11BrO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NSIXBKXISVRTCO-UHFFFAOYSA-N |
M.W : | 271.11 | Pubchem ID : | 838865 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 60.04 |
TPSA : | 43.37 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) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 2.43 |
Log Po/w (WLOGP) : | 2.59 |
Log Po/w (MLOGP) : | 2.3 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.26 mg/ml ; 0.00096 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.98 |
Solubility : | 0.282 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.08 |
Solubility : | 0.0223 mg/ml ; 0.0000824 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 sulfuric acid; for 21h;Heating / reflux; | Preparation 2 4-(4-Bromophenyl)-4-oxobutyric acid methyl ester [0277] [CHEMMOL-00059] [0278] 4-(4-Bromophenyl)-4-oxobutyric acid (86.4 g, 0.336 mol) (Preparation 1) in MeOH (1.71) containing H2SO4 (86 ml) was refluxed for 21 h. After cooling, the light precipitate was filtered off and the reaction mixture concentrated to dryness. The obtained solid was placed in water and extracted twice with EtOAc. The organic layer was washed with diluted NaOH and twice with brine, dried over Na2SO4 and concentrated to yield the desired 4-(4-bromophenyl)-4-oxobutyric acid methyl ester as a low melting point solid (87.5 g, mp=50 C.). 1H NMR (CDCl3): 7.85 (2H, d, J=8.5 Hz), 7.60 (2H, d, J=8.5 Hz), 3.71 (3H, s), 3.28 (2H, t, J=6.5 Hz), 2.76 (2H, t, J=6.5 Hz). | |
With thionyl chloride; at 20℃; for 2h; | To a solution of 4- (4-bromophenyl) -4-oxobutanoic acid (14.5 g, 56.42 mmol) in CH 3OH (200 mL) was added SOCl 2 (10 mL) slowly, the mixture was stirred at ambient temperature for 2h. The solution was concentrated. The residue was partitioned between DCM (100 mL) and Sat. NaHCO 3 (300 mL). The organic layer was dried over Na 2SO 4 and concentrated to give the crude product as yellow oil. (15.0 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In einem Schlenkgefaess wird die Katalysatorloesung durch Einwaage von 2,03 Mol-Aequivalenten 1S,2S-N-(p-Toluolsulfonyl)-1,2-diphenylethylen-diamin (S,S-TsDPEN) und 1 Mol-Aequivalent [(Cumol)RuC12]2, Ruehren dieses Gemisches in 5 ml Dichlormethan und Versetzen mit 2 Mol-Aequivalenten Triethylamin hergestellt. In einem Mehrhalskolben mit Begasungs-Ruehrer, Rueckflusskuehler und Thermometer wird eine Ameisensaeure/Triethylamin-Mischung (Molverhaeltnis 1:1, Molverhaeltnis 1,05:1 bezogen auf das Substrat) durch langsames Zutropfen innerhalb von 5 min per Tropftrichter von Ameisensaeure zum Triethylamin unter Ruehrung und Eiskuehlung hergestellt. Zu diesem zweiphasigen Gemisch wird der entsprechende Ketoverbindung gegeben (100-5000 Aequivalente bezogen auf den Katalysator), die homogene gelbe Loesung gegebenenfalls mit Loesungsmittel versetzt und die Gesamtmischung durch Durchleiten von Argon fuer 20 min entgast. Es wird auf Solltemperatur temperiert und unter starkem Ruehren die dunkelrote Katalysatorloesung auf einmal zum Reaktionsansatz per Spritze geben. Es wird unter Argon fuer die gegebene Zeit geruehrt. Es wird mit Wasser und Dichlormethan verduennt, fuer 10 min nachgeruehrt, nach Phasentrennung die waessrige Phase 2 mal mit Dichlormethan extrahiert. Die vereinigten organischen Phasen werden mit NaCI-Loesung gewaschen, ueber MgSO4 getrocknet, filtriert und dann das Loesungsmittel am Rotationsverdampfer entfernt. Das Rohprodukt wird entweder destilliert, umkristallisiert z.B. aus Hexan/Petrolether bzw. aus Hexan/Dichlormethan oder als Rohmischung in weiteren Reaktionen eingesetzt. Es entsteht ueblicherweise ein Gemisch aus Hydroxyestern und Lactonen in Verhaeltnissen von 99:1 bis 80:20 zugunsten des Hydroxyesters. Die vollstaendige Umwandlung in die entsprechenden Lactone (siehe Formel VII) erfolgt durch Ruehren des Gemisches mit 2 N NaOH-Loesung bei 60C fuer 1 h. Die Umsatz- und Enantiomeren-Analytik erfolgte gaschromatographisch unter Verwendung von Kapillarsaeulen der Firma IVA. 12-25 m Saeulen vom Typ IVADEX 1 (Saeule A), IVADEX 3 (Saeule B) und Hydrodex-beta-6-TBDM (Saeule C) kamen unter Verwendung von Helium als Traegergas auf einem HP 5890 II Gaschromatographen zum Einsatz. Die hier angefuehrten Umsaetze und Reaktionszeiten sind nicht optimiert, da zumeist in geschlossenen Gefaessen ohne Ableitung von CO2 gearbeitet wurde. 1H-NMR (d1-Chloroform, 400 MHz): delta = 7.45 (d, 2H, Ph), 7.14 (d, 2H, Ph), 5.40 (pt, 1H, CHOH), 3.42 (s, 3H, CH3), 2.37 (t, 2H, CH2), 2.20 (br, 1H, OH), 1.98 (pq, 2H, CH2) ppm. ee: 89,9 %, t = 66 h, U = 96 %. S/C = 400, T = 30C. Chiral-GC: Ester: 18,98, 19,64 min, Lacton: 16,20, 17,24 min (Saeule A, 12.5 m, 15 min 160C, 2C/min, 220C). | ||
In einem Schlenkgefaess wird die Katalysatorloesung durch Einwaage von 2,03 Mol-Aequivalenten 1S,2S-N-(p-Toluolsulfonyl)-1,2-diphenylethylen-diamin (S,S-TsDPEN) und 1 Mol-Aequivalent [(Cumol)RuC12]2, Ruehren dieses Gemisches in 5 ml Dichlormethan und Versetzen mit 2 Mol-Aequivalenten Triethylamin hergestellt. In einem Mehrhalskolben mit Begasungs-Ruehrer, Rueckflusskuehler und Thermometer wird eine Ameisensaeure/Triethylamin-Mischung (Molverhaeltnis 1:1, Molverhaeltnis 1,05:1 bezogen auf das Substrat) durch langsames Zutropfen innerhalb von 5 min per Tropftrichter von Ameisensaeure zum Triethylamin unter Ruehrung und Eiskuehlung hergestellt. Zu diesem zweiphasigen Gemisch wird der entsprechende Ketoverbindung gegeben (100-5000 Aequivalente bezogen auf den Katalysator), die homogene gelbe Loesung gegebenenfalls mit Loesungsmittel versetzt und die Gesamtmischung durch Durchleiten von Argon fuer 20 min entgast. Es wird auf Solltemperatur temperiert und unter starkem Ruehren die dunkelrote Katalysatorloesung auf einmal zum Reaktionsansatz per Spritze geben. Es wird unter Argon fuer die gegebene Zeit geruehrt. Es wird mit Wasser und Dichlormethan verduennt, fuer 10 min nachgeruehrt, nach Phasentrennung die waessrige Phase 2 mal mit Dichlormethan extrahiert. Die vereinigten organischen Phasen werden mit NaCI-Loesung gewaschen, ueber MgSO4 getrocknet, filtriert und dann das Loesungsmittel am Rotationsverdampfer entfernt. Das Rohprodukt wird entweder destilliert, umkristallisiert z.B. aus Hexan/Petrolether bzw. aus Hexan/Dichlormethan oder als Rohmischung in weiteren Reaktionen eingesetzt. Es entsteht ueblicherweise ein Gemisch aus Hydroxyestern und Lactonen in Verhaeltnissen von 99:1 bis 80:20 zugunsten des Hydroxyesters. Die vollstaendige Umwandlung in die entsprechenden Lactone (siehe Formel VII) erfolgt durch Ruehren des Gemisches mit 2 N NaOH-Loesung bei 60C fuer 1 h. Die Umsatz- und Enantiomeren-Analytik erfolgte gaschromatographisch unter Verwendung von Kapillarsaeulen der Firma IVA. 12-25 m Saeulen vom Typ IVADEX 1 (Saeule A), IVADEX 3 (Saeule B) und Hydrodex-beta-6-TBDM (Saeule C) kamen unter Verwendung von Helium als Traegergas auf einem HP 5890 II Gaschromatographen zum Einsatz. Die hier angefuehrten Umsaetze und Reaktionszeiten sind nicht optimiert, da zumeist in geschlossenen Gefaessen ohne Ableitung von CO2 gearbeitet wurde. t = 24 h, U = 95 %. S/C = 100, T = 30 C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium aluminium tetrahydride; In diethyl ether; at 0 - 20℃; for 6h;Heating / reflux; | Preparation 3 1-(4-Bromophenyl)-butane-1,4-diol [0279] [CHEMMOL-00060] [0280] A solution of 4-(4-bromophenyl)-4-oxobutyric acid methyl ester (19 g, 70 mmol) (Preparation 2) in anhydrous diethyl ether (100 ml) was added dropwise to a suspension of LiAlH4 (5.3 g, 140 mmol) in ether (100 ml), while the temperature was kept below 5 C. with an ice bath. After 2 h at RT, the reaction mixture was refluxed for 4 h. It was then cooled to 5 C. and hydrolyzed with a saturated Na2SO4 solution with the temperature kept below 15 C. The suspension was filtered over celite and concentrated to yield a yellow oil (16.1 g) which was chromatographed over silica gel (eluent:DCM/MeOH 90/10) to yield 1-(4-bromophenyl)-butane-1,4-diol as an oil (15 g). 1H NMR (CDCl3): 7.40 (2H, d, J=8.4 Hz), 7.12 (2H, d, J=8.4 Hz), 4.65 (1H, br s), 4.50-4.60 (1H, m), 3.97 (1H, br s), 3.4-3.65 (2H, m), 1.6-1.85 (2H, m), 1.45-1.6 (2H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
tetrakis(triphenylphosphine)palladium (0); In chloroform; toluene; | Step (b) Preparation of 4-(4'-Methyl-biphenyl-4-yl)-4-oxo-butyric acid methyl ester To a stirred mixture of (4-methylphenyl)boronic acid (0.818 g, 0.00602 mol) and 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (1.3556 g, 0.00500 mol) in toluene (10 mL) was added tetrakis(triphenylphosphine)-palladium(0) (0.173 g, 0.000150 mol) and 2.0 M aqueous sodium carbonate (5.0 mL, 0.010 mol), and the mixture was heated at reflux under nitrogen for 12 hours and allowed to cool. The mixture was diluted with toluene and dichloromethane (10 mL/10 mL), and filtered through a pad of Celite. The Celite was washed with additional toluene and dichloromethane. Filtrate and washings were combined and washed with 2.0 M aqueous sodium carbonate, brine, 3% aqueous ammonium hydroxide, water, and brine. The organics were dried (Na2SO4) and rotary evaporated. The residue was dissolved in chloroform and purified by column chromatography on silica gel (144 g, 230-400 mesh), eluding with hexanes-acetone (6:1, 17*125 mL) to give 0.98 g of 4-(4'-methyl-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 121-122 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; n-butyllithium;sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; diethyl ether; toluene; | Step (a) Preparation of 4-(4'-tert-Butyl-biphenyl-4-yl)-4-oxo-butyric acid methyl ester To a stirred solution of 4-tert-butyl-bromobenzene (21.3 g, 0.0999 mol) in THF (30 mL) at -78 C. under nitrogen was added dropwise a 2.1 M solution of n-butyl lithium in hexanes (45 mL, 0.095 mol), and the mixture was stirred for 1.5 hours. To the mixture was added dropwise neat trimethylborate (10.2 mL, 0.090 mol), and the mixture was allowed to slowly warm to room temperature. The mixture was stirred overnight, then quenched by dropwise addition of 1.0 M aqueous hydrochloric acid. Brine was added, and the organic layer was dried (Na2SO4) and rotary evaporated. The residue was crystallized from n-heptane to give 4.65 g of crude 4-tert-butyl-phenyl-boronic acid as white needles. This material was used directly in the next reaction without further characterization. Thus, in a manner similar to Example 12, Step (b), 4-tert-butyl-phenyl-boronic acid (0.4287 g, 0.00241 mol) was allowed to react with 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (0.5443 g, 0.00200 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.0472 g, 0.0000408 mol) and 2.0 M aqueous sodium carbonate (2.4 mL, 0.0048 mol) in toluene (5 mL) to give, after chromatography on silica gel (270 g, 230-400 mesh), eluding with toluene then chloroform, 0.50 g. The material was dissolved in diethyl ether, washed with 0.10 M aqueous sodium hydroxide, water and brine. The organics were dried (K2CO3), and rotary evaporated to give 0.45 g of 4-(4'-tert-butyl-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 58-62 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In toluene; | Step (a) Preparation of 4-(4'-Methoxy-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester In a manner similar to Example 12, Step (b), (4-methoxyphenyl)boronic acid (0.913 g, 0.00601 mol) was allowed to react with 4-(4-bromo-phenyl)4-oxo-butyric acid, methyl ester (1.356 g, 0.00500 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.173 g, 0.000150 mol) and 2.0 M aqueous sodium carbonate (5.0 mL, 0.010 mol) in toluene (10 mL) to give, after chromatography on silica gel (270 g, 230-400 mesh), eluding with dichloromethane (15*250 mL); dichloromethane-methanol (100:1, 19*225 mL; 50:1, 5*225 mL), 1.386 g of 4-(4'-methoxy-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 96.0-100.5 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In toluene; | Step (a) Preparation of 4-Oxo-4-(4'-trifluoromethyl-biphenyl-4-yl)-butyric acid, methyl ester In a manner similar to Example 12, Step (b), (4-trifluoromethyl-phenyl)boronic acid (1.285 g, 0.00676 mol) was allowed to react with 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (1.356 g, 0.00500 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.173 g, 0.000150 mol) and 2.0 M aqueous sodium carbonate (5.0 mL, 0.010 mol) in toluene (10 mL) to give, after chromatography on silica gel (270 g, 230-400 mesh), eluding with chloroform to give 1.42 g of 4-oxo-4-(4'-trifluoromethyl-biphenyl-4-yl)-butyric acid, methyl ester as a white solid; mp 140-142 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In toluene; | Step (a) Preparation of 4-(3',4'-Dichloro-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester In a manner similar to Example 12, Step (b), (3,4-dichloro-phenyl)boronic acid (1.0569 g, 0.005539 mol) was allowed to react with 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (1.3636 g, 0.005019 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.1054 g, 0.0000912 mol) and 2.0 M aqueous sodium carbonate (5.5 mL, 0.011 mol) in toluene (11 mL) to give, after chromatography on silica gel (270 g, 230-400 mesh), eluding with hexanes-acetone (7:1) 1.432 g of 4-(3',4'-dichloro-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 120-121 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
aluminium trichloride; In dichloromethane; | Step (a) Preparation of 4-(4-Bromo-phenyl)-4-oxo-butyric acid, methyl ester In a manner similar to Example 2, Step (a), bromobenzene (10.0 mL, 0.0950 mol) was allowed to react with 3-carbomethoxypropionyl chloride (12.9 mL, 0.105 mol) in the presence of aluminum chloride (26.9 g, 0.202 mol) in dichloromethane to give, after chromatography on silica gel (435 g, 230-400 mesh), eluding with hexanes-acetone (9:1, 10*400 mL; 8:1, 7*400 mL), 21.2 g of 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester as an off-white solid; mp 49-51 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In toluene; | Step (a) Preparation of 4-(3'-Fluoro-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester In a manner similar to Example 12, Step (b), (3-fluoro-phenyl)boronic acid (0.7698 g, 0.005502 mol) was allowed to react with 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (1.356 g, 0.00500 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.173 g, 0.000150 mol) and 2.0 M aqueous sodium carbonate (5.0 mL, 0.010 mol) in toluene (10 mL) to give, after chromatography on silica gel (270 g, 230-400 mesh), eluding with chloroform (18*125 mL), 1.221 g of 4-(3'-fluoro-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 99-101 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine;palladium diacetate; In N-methyl-acetamide; | A stirred mixture of (4-cyano-phenyl)boronic acid (0.220 g, 0.00150 mol), 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (0.2715 g, 0.00100 mol), triethylamine (0.418 mL, 0.0030 mol), tri(O-toluyl)phosphine (0.0191 g, 0.0000628 mol) and palladium(II)acetate (0.0067 g, 0.000030 mol) in dry dimethylformamide (4.0 mL) was heated at 105 C. under nitrogen for 2 hours and allowed to cool. For convenience, allowed to stand overnight. The mixture was diluted with diethyl ether, and the resulting suspension was filtered through Celite. The Celite and filtercake were washed with additional diethyl ether then dichloromethane. The filtrate and washings were combined and washed with 0.5 M aqueous hydrochloric acid, water, 3% aqueous ammonium hydroxide, water, and brine. The organics were dried (Na2SO4) and rotary evaporated. The residue was dissolved (chloroform) and chromatographed on silica gel (35 g, 230-400 mesh), eluding with hexanes-acetone (4:1, 30*30 mL) to give 0.172 g of 4-(4'-cyano-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a pale yellow solid; mp 149-151 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium carbonate; tetrakis(triphenylphosphine)palladium (0); In toluene; | Step (a) Preparation of 4-(4'-Methylsulfanyl-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester In a manner similar to Example 12, Step (b), 4-(methylsulfanyl-phenyl)boronic acid (0.930 g, 0.00553 mol) was allowed to react with 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (1.356 g, 0.00500 mol) in the presence of tetrakis(triphenylphosphine)palladium(0) (0.162 g, 0.000140 mol) and 2.0 M aqueous sodium carbonate (5.0 mL, 0.010 mol) in toluene (10 mL) to give, after chromatography on silica gel (168 g, 230-400 mesh), eluding with hexanes-acetone (11:1, 20*125 mL; 9:1, 10*125 mL; 6:1, 30*125 mL), 0.405 g of 4-(4'-methylsulfanyl-biphenyl-4-yl)-4-oxo-butyric acid, methyl ester as a white solid; mp 137-140 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
aluminium trichloride; In dichloromethane; chloroform; water; | Step (a) Preparation of 4-(4-Bromo-phenyl)-4-oxo-butyric Acid, Methyl Ester To a stirred suspension of anhydrous aluminum chloride (26.9 g, 0.202 mol) in dichloromethane (415 mL) at 5 C. under nitrogen was added dropwise neat bromobenzene (10.0 mL, 0.0950 mol), and the mixture was stirred briefly. To the mixture was added dropwise a solution of 3-carbomethoxypropionyl chloride (12.9 mL, 0.105 mol) in dichloromethane (200 mL) over 70 minutes, and the mixture was allowed to slowly warm to room temperature. After 4 days, the mixture was recooled to 5 C. and quenched with the dropwise addition of water (600 mL). The organics were washed with additional water (200 mL), aqueous sodium bicarbonate, water, and brine. The organics were dried (Na2SO4), and rotary evaporated to an oil, which crystallized. The residue was dissolved in chloroform, and the solution was purified by chromatography on silica gel (435 g, 230-400 mesh), eluding with hexanes-acetone (9:1, 10*400 mL; 8:1, 7*400 mL),to give 21.2 g of 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester as an off-white solid; mp 49-51 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
tetrakis(triphenylphosphine)palladium (0); In chloroform. silica gel; toluene; | Step (b) Preparation of 4-[4-(5-Chloro-thiophen-2-yl)-phenyl]-4-oxo-butyric Acid, Methyl Ester A stirred mixture of 5-chloro-thiophene-2-boronic acid (5.15 g, 0.0317 mol), 4-(4-bromo-phenyl)-4-oxo-butyric acid, methyl ester (8.00 g, 0.0294 mol), and tetrakis(triphenylphosphine)palladium(0) (1.09 g, 0.00094 mol) in a two-phase mixture of toluene (62 mL) and 2.0 M aqueous sodium carbonate (31 mL, 0.062 mol) was heated at 70 C. for 20 hours and allowed to cool to room temperature. Additional 5-chloro-thiophene-2-boronic acid (0.369 g, 0.00227 mol) was added, and the mixture was reheated at 65 C. for 20 hours. The mixture was cooled to room temperature and filtered through Celite, eluding with dichloromethane. Filtrate and washings were combined, and the mixture was washed with 0.10 M aqueous sodium hydroxide (100 mL), 3% aqueous ammonium hydroxide (100 mL), water, and brine. The organics were dried (Na2SO4), and rotary evaporated to a solid. The residue was dissolved in chloroform. silica gel (101 g, 230-400 mesh) was added, and the mixture was rotary evaporated to dryness. The residue was purified by chromatography on silica gel (1450 g, 230-400 mesh), eluding with hexanes-acetone (12:1, 16*1L; 9:1, 12*1L) to give 6.04 g of 4-[4-(5-chloro-thiophen-2-yl)-phenyl]-4-oxo-butyric acid, methyl ester as a bright yellow solid; mp 117-118 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In diethyl ether; ethanol; benzene; | c) methyl 4-oxo-4-[4-(3-thienyl)phenyl]butanoate To a solution of <strong>[30913-86-1]methyl 4-(4-bromophenyl)-4-oxobutanoate</strong> (0.542 g) obtained in Example 57 b) in benzene (4 ml) were added, under an argon atmosphere, a solution of thiophene-3-boric acid (0.445 g) in ethanol (0.5 ml) and 2M aqueous sodium carbonate solution (2 ml), and the mixture was refluxed for 1 hr. Diethyl ether was added to the reaction mixture, and the mixture was washed with saturated brine. The organic layer was dried over sodium sulfate and concentrated. The obtained crude product was purified by silica gel column chromatography to give the title compound (0.586 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
b) methyl 4-(4-bromophenyl)-4-oxobutanoate In the same manner as in Example 49 b), the title compound was obtained from 4-(4-bromophenyl)-4-oxobutanoic acid obtained in Example 57 a). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In dimethyl sulfoxide; at 80℃; for 1h;Inert atmosphere; | To a solution of <strong>[30913-86-1]methyl 4-(4-bromophenyl)-4-oxobutyrate</strong> (0.54 g, 2.0 mmol) obtained in (i) and [1,1'-bis(diphenylphosphino)ferrocene]palladium(II) dichloride (0.05 g, 0.06 mmol) in dimethylsulfoxide, bis(pinacolato)diborane (0.51 g, 2.0 mmol) and potassium acetate (0.6 g, 6.0 mmol) were added, and reacted under nitrogen at 80C for 1 hour. After cooling, water was added and the mixture was extracted with ethyl acetate. The organic layer was washed with aqueous sodium chloride, concentrated under reduced pressure, and purified by column chromatography to give the title compound (0.67 g, 105.3%). | |
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In dimethyl sulfoxide; at 80℃; for 1h;Inert atmosphere; | To a solution of <strong>[30913-86-1]methyl 4-(4-bromophenyl)-4-oxobutyrate</strong> (0.54 g, 2.0 mmol) obtained in (i) and [1,1'-bis(diphenylphosphino)ferrocene]palladium(II) dichloride (0.05 g, 0.06 mmol) in dimethylsulfoxide, bis(pinacolato)diborane (0.51 g, 2.0 mmol) and potassium acetate (0.6 g, 6.0 mmol) were added, and reacted under nitrogen at 80C for 1 hour. After cooling, water was added and the mixture was extracted with ethyl acetate. The organic layer was washed with aqueous sodium chloride, concentrated under reduced pressure, and purified by column chromatography to give the title compound (0.67 g, 105.3%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97.9% | With sulfuric acid; In methanol;Reflux; | To a solution of 4-(4-bromophenyl)-4-oxobutylic acid (5.0 g, 19.4 mmol) in methanol (40 ml) trimethyl orthoformate (4 ml) and 98% sulfuric acid (0.5 g) was added and refluxed with heating. After the completion of the reaction and the concentration under reduced pressure, the products were crystalized with addition of water. The resulting crystals were filtered with suction to give the title compound (4.13 g, 97.9%). |
97.9% | With sulfuric acid; In methanol;Reflux; | To a solution of 4-(4-bromophenyl)-4-oxobutylic acid (5.0 g, 19.4 mmol) in methanol (40 ml) trimethyl orthoformate (4 ml) and 98% sulfuric acid (0.5 g) was added and refluxed with heating. After the completion of the reaction and the concentration under reduced pressure, the products were crystalized with addition of water. The resulting crystals were filtered with suction to give the title compound (4.13 g, 97.9%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With CuF(PPh3)3; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 20℃; for 6h;Inert atmosphere; Schlenk technique; | A typical procedure: Under a N2 atmosphere, a solution of CuF(PPh3)3·2MeOH (1.9 mg, 0.0025 mmol), and Xantphos(1.2 mg, 0.0025 mmol) in toluene (1 mL) in a Schlenk tube was stirred for 15 min. PMHS (0.040 mL) was added to the solution, and the resulting solution was stirred for 30 min. A solution of 1a (48 mg, 0.25 mmol) and 2a (32 mg, 0.32 mmol) in toluene (1 mL) was added slowly to the tube. The progress of the reaction was monitored by TLC. When most of 2a was consumed,the reaction was quenched by the addition of a NH4F solution in methanol/H2O (10 mL). The mixture was filtered. The filtrate was separated, and the aqueous phase was extracted with dichloromethane (3 × 10 mL). The combined organic phase was washed with brine, dried and concentrated in vacuo. The conversion of 2a was determined by GC. Column chromatography afforded methyl 2-methyl-2-(5-oxo-2-phenyltetrahydrofuran-2-yl)propanoate (3aa) (0.049 g, 90% yield) as colorlesssolid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With CuF(PPh3)3; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 25℃; for 6h;Schlenk technique; Inert atmosphere; | A typical procedure: Under a N2 atmosphere, a solution of CuF(PPh3)3·2MeOH (1.9 mg, 0.0025 mmol), and Xantphos(1.2 mg, 0.0025 mmol) in toluene (1 mL) in a Schlenk tube was stirred for 15 min. PMHS (0.040 mL) was added to the solution, and the resulting solution was stirred for 30 min. A solution of 1a (48 mg, 0.25 mmol) and 2a (32 mg, 0.32 mmol) in toluene (1 mL) was added slowly to the tube. The progress of the reaction was monitored by TLC. When most of 2a was consumed,the reaction was quenched by the addition of a NH4F solution in methanol/H2O (10 mL). The mixture was filtered. The filtrate was separated, and the aqueous phase was extracted with dichloromethane (3 × 10 mL). The combined organic phase was washed with brine, dried and concentrated in vacuo. The conversion of 2a was determined by GC. Column chromatography afforded methyl 2-methyl-2-(5-oxo-2-phenyltetrahydrofuran-2-yl)propanoate (3aa) (0.049 g, 90% yield) as colorlesssolid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
580 mg | With borane-THF; (S)-1-methyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole; In tetrahydrofuran; at 20℃; for 4h;Cooling with ice; | 10457] To 6.0 mE of tetrahydroffiran, 92 mg of (S)-(-)-2- methyl-CES-oxazaborolidine was added, then a solution of 0.9 g of <strong>[30913-86-1]methyl 4-(4-bromophenyl)-4-oxobutanoate</strong> in 3.5 mE of tetrahydrofuran and 3.5 mE of a 0.95 mol/E solution of borane-tetrahydroffiran complex in tetrahydroffiran were added dropwise for 1 hourunder ice cooling, and the resulting mixture was stirred at room temperature for 3 hours. To the reaction mixture, 8.0 mE of a 1 mol/E aqueous solution of potassium carbonate was added, and then diethyl ether was added. The organic layer was separated, washed with a saturated aqueous solution of sodium chloride, and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, and the obtained residue was purified by silica gel colunm chromatography [eluent; ethyl acetate:hexane=50:50] to obtain 580mg of a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With diphenylsilane; C54H45CuFP3*C2H4; In toluene; at 20℃; for 6.5h;Inert atmosphere; | Under a nitrogen atmosphere,CuF (PPh3) 3.2MeOH (4.7 mg, 0.0054 mmol) was added to the drying reaction flask,4,5-bis (diphenylphosphino) -9,9-dimethyloxacene (2.9 mg, 0.0050 mmol)Toluene (1 mL).Stirred at room temperature for 15 min,Diphenylsilane (0.20 mL, 4.9 mmol H) was added,Stir for 30 min.A solution of methyl 4-oxo-4- (4-bromophenyl) butyrate (0.678 g, 2.50 mmol)And t-butyl acrylate (0.43 ml, 3.0 mmol)Of toluene solution (2 mL),After stirring for 6.0 h, add 5 mL of NH4F methanol-water solution (1.5 mol / L, solvent methanol: water = 3: 1)After stirring for 1 h,The aqueous phase was extracted with toluene (3 x 10 mL) and the combined organic phases were washed with saturated brine,Dried over anhydrous magnesium sulfate, concentrated,The product was separated by column chromatography to give the product gamma-p-bromophenyl-gamma- (1-tert-butoxyacyl) ethyl-gamma-butyrolactone (0.783 g, yield 85%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11.2 g | With hydroxylamine hydrochloride; sodium acetate; In methanol; water; for 1h;Reflux; | To a solution of methyl 4- (4-bromophenyl) -4-oxobutanoate (15 g, 55.35 mmol) in CH 3OH (150 mL) was added hydroxylamine hydrochloride (9.2 g, 132.84 mmol), NaOAc (11.4 g, 138.38 mmol) /H 2O (50 mL), the mixture was heated at reflux for about 1h. Cooled to ambient temperature, concentrated to remove CH 3OH. The resulting mixture was partitioned between EA (300 mL) and Sat. NaHCO 3 (200 mL). The aqueous layer was extracted with EA (100 mL). The combined organic layers were washed with H 2O (200 mL), concentrated and purified by column chromatograph on silica gel (100-200 mesh, eluent: EA: PE= 1: 10) to give the product as yellow oil. (11.2 g, 71.0 %). [M+1] + 285.9, 287.9. |
Tags: 30913-86-1 synthesis path| 30913-86-1 SDS| 30913-86-1 COA| 30913-86-1 purity| 30913-86-1 application| 30913-86-1 NMR| 30913-86-1 COA| 30913-86-1 structure
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