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CAS No. : | 3228-51-1 | MDL No. : | MFCD00191173 |
Formula : | C4H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MUVQIIBPDFTEKM-QWWZWVQMSA-N |
M.W : | 105.14 | Pubchem ID : | 2033049 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 26.37 |
TPSA : | 66.48 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.06 cm/s |
Log Po/w (iLOGP) : | 1.0 |
Log Po/w (XLOGP3) : | -1.58 |
Log Po/w (WLOGP) : | -1.31 |
Log Po/w (MLOGP) : | -1.06 |
Log Po/w (SILICOS-IT) : | -1.06 |
Consensus Log Po/w : | -0.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.64 |
Solubility : | 454.0 mg/ml ; 4.32 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.69 |
Solubility : | 518.0 mg/ml ; 4.92 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.81 |
Solubility : | 679.0 mg/ml ; 6.46 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
67.2 %Chromat. | Stage #1: With sodium carbonate In water Stage #2: With CuZn0.3Mg0.1AlO(x); hydrogen In ethanol at 80℃; for 10 h; Autoclave |
General procedure: The activity of catalyst for hydrogenation of R-phenylglycinemethyl ester was tested in a 0.5 L stainless steelautoclave under stirring at a speed of 500rpm. After 1g catalyst (20–40 mesh) was put in the reactor, the reactorwas swept with H2 five times to flush out air. Thenthe catalyst was reduced at 1MPa H2and 250 °C for 4h. After the autoclave was cooled in H2atmosphere to roomtemperature, 1.5g R-phenylglycine methyl esters (R-p-m)diluted in 150 mL ethanol was added (R-p-m/Cat = 1.5,wt.). The typical reaction conditions were at 5 MPa of H2 and 80 °C for 10 h. After the reaction was ended, theautoclave was cooled in H2atmosphere to room temperature.Then solid catalyst was separated by centrifugation.The product was purified by column chromatography on silica gel with ethyl acetate/methanol (3/2, v/v) as the eluent.Thus we obtained the light yellow powder product byrotary evaporation. Reactants and products were analyzedby High Performance Liquid Chromatograph (HPLC, Agilent1260 Infinity) equipped with an ultraviolet detector anda column (Eclipse XDB-C18, 150 × 4.6mm, 5mm particlesize), then the conversion of R-phenylglycine methyl ester(X), yield (Y) and chemoselectivity to R-phenylglycinol (S)were calculated [18, 19], in which the yield is the LC yield.And the ee value of products was determined by HPLCequipped with an ultraviolet detector (wavelength 258nm)and a chiral column (CHIRALPAK AY-H, 250 × 4.6mm,5m particle size) [19]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride; In methanol; at 20℃; for 3.5h;Inert atmosphere; | (91a) N-[(1R,2R)-2-Hydroxy-1-(hydroxymethyl)propyl]-5-(3-[(1S)-2-methoxy-1-methylethoxy]-5-[6-(methylsulfonyl)pyridin-3-yl]oxy}phenyl)-1H-pyrrole-2-carboxamide 5-(3-[(1S)-2-Methoxy-1-methylethoxy]-5-[6-(methylsulfonyl)pyridin-3-yl]oxy}phenyl)-1H-pyrrole-2-carboxylic acid (1.20 g, 2.69 mmol) synthesised in Example (78k) and commercially available <strong>[3228-51-1]L-threoninol</strong> (0.57 g, 5.38 mmol) were dissolved in methanol (25 mL), and 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride n hydrate (1.70 g, 5.38 mmol) was added at room temperature, followed by stirring for 3.5 hours under nitrogen atmosphere. The solvent was distilled off under reduced pressure, and the resulting residue was diluted with ethyl acetate (100 mL). After washing with 1N hydrochloric acid, a saturated aqueous sodium hydrogencarbonate solution and saturated brine, drying was carried out over anhydrous magnesium sulfate, the solvent was distilled off under reduced pressure, and the resulting residue was purified using silica gel column chromatography (elution solvent: methanol/methylene chloride=0%-6%) to afford the desired compound (883 mg, 62%) as a white solid. 1H-NMR (CDCl3, 400 MHz): delta 1.23 (3H, d, J=6.4 Hz), 1.30 (3H, d, J=6.3 Hz), 3.23 (3H, s), 3.42 (3H, s), 3.51 (1H, dd, J=3.9, 10.2 Hz), 3.58 (1H, dd, J=6.4, 10.4 Hz), 3.87 (2H, d, J=4.0 Hz), 3.97-4.03 (1H, brm), 4.22-4.26 (1H, m), 4.55-4.58 (1H, m), 6.49 (1H, dd, J=2.8, 3.9 Hz), 6.57 (1H, t, J=2.2 Hz), 6.68-6.71 (2H, m), 6.86 (1H, t, J=1.7 Hz), 7.02 (1H, t, J=1.8 Hz), 7.44 (1H, dd, J=2.7, 8.7 Hz), 8.04 (1H, d, J=8.8 Hz), 8.47 (1H, d, J=2.7 Hz), 10.05 (1H, brs). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride; In methanol; at 20℃; for 72h;Inert atmosphere; | (110a) N-[(2R,3R)-1,3-Dihydroxybutan-2-yl]-5-(3-[(2S)-1-methoxypropan-2-yl]oxy}-5-[(tripropan-2-ylsilyl)oxy]phenyl)-1H-pyrrole-2-carboxamide 5-(3-[(1S)-2-Methoxy-1-methylethoxy]-5-[(triisopropylsilyl)oxy]phenyl}-1H-pyrrole-2-carboxylic acid (2.05 g, 4.58 mmol) synthesised in Example (106c) was dissolved in methanol (20 mL), and commercially available <strong>[3228-51-1]L-threoninol</strong> (1.50 g, 14.27 mmol) and 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride n hydrate (2.85 g, 10.30 mmol) were added, followed by stirring at room temperature for 3 days under nitrogen atmosphere. After the solvent was distilled off under reduced pressure, a saturated aqueous ammonium chloride solution (50 mL) was added, and extraction was carried out with methylene chloride (80 mL). The organic layer was washed with saturated brine, and subsequently dried over anhydrous magnesium sulfate. The resulting residue was purified using silica gel column chromatography (elution solvent: methanol/methylene chloride=3%-7%) to afford the desired compound (2.10 g, yield 86%) as a white foam. 1H-NMR (CDCl3, 400 MHz): delta 1.11 (18H, d, J=7.4 Hz), 1.21-1.33 (6H, m), 1.22 (3H, d, J=6.3 Hz), 3.44 (3H, s), 3.49 (1H, dd, J=10.2, 3.9 Hz), 3.57 (1H, dd, J=10.2, 6.3 Hz), 3.83 (2H, br s), 3.96 (1H, br s), 4.26 (1H, ddd, J=12.5,6.3,2.0 Hz), 4.45-4.53 (1H, m), 6.41 (1H, t, J=2.2 Hz), 6.44 (1H, dd, J=3.5, 2.7 Hz), 6.68-6.72 (3H, m), 6.72-6.77 (1H, m), 10.36 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In tetrahydrofuran; for 16h; | A mixture of 4-chlorobenzene-l-sulfonyl chloride (3.82 g, 18.12 mmol), (2R,3R)- 2-aminobutane-l,3-diol (<strong>[3228-51-1]L-threoninol</strong>, 2.0g, 19.02 mmol) and potassium carbonate (6.26 g, 45.3 mmol) in anhydrous THF (20 mL) was stirred for 16 h. THF was removed in vacuo and the residue was partitioned between water (20 mL) and ethyl acetate (30 mL). The organic layer was separated and washed with 2N HC1, water, 10 % sodium bicarbonate solution, water, brine and dried. Filtration and removal of solvent provided 3.99 g of product.MS (m/z): 280.62 (M++l) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With N-ethyl-N,N-diisopropylamine; In ISOPROPYLAMIDE; at 125℃; for 3h; | Example 231; 4-(((2R,3R)-l,3-dihydroxybutan-2-yl)amino)-6-(l -methyl- lH-indol-5-yl)pyrrolo[l, 2- b] pyridazine-3-carboxamideStep 1 : 6-bromo-4-(((2R,3R)-l,3-dihydroxybutan-2-yl)amino)pyrrolo[l,2- b]pyridazine-3-carboxamide[00318] A mixture of 6-bromo-4-chloropyrrolo[ 1 ,2-b]pyridazine-3-carboxamide (686 mg, 2.5 mmol), (2R,3R)-2-aminobutane-l,3-diol (394 mg, 3.75 mmol) and diisopropylethylamine (0.873 mL, 5.00 mmol) in DMA (10 mL) was heated to 125 C for 3 hr. After cooling to rt, the volatiles were removed under high vacuum to afford a red oil that was treated with ~25 ml of water. A gummy solid formed and the mixture was stirred at rt overnight. A few crystals of pure title compound from a previous batch were added at the beginning of the stirring. The suspension was filtered and dried to afford a yellow solid that was washed with 25 ml of Et20:EtOAc, 1 : 1. Drying afforded 6-bromo-4-(((2R,3R)-l,3-dihydroxybutan-2- yl)amino)pyrrolo[l,2-b]pyridazine-3-carboxamide (670 mg, 1.952 mmol, 78 % yield) as a pale yellow solid. XH NMR (400MHz, CD3OD) delta 8.13 (s, IH), 7.62 (d, J=1.8 Hz, IH), 7.09 (d, J=1.5 Hz, IH), 4.21 (dd, J=6.4, 2.6 Hz, IH), 4.15-4.06 (m, IH), 3.90-3.74 (m, 2H), 1.23 (d, J=6.4 Hz, 3H); (ES+) m/z: 343.1, 345.1 (M+H); LC retention time: 1.957 min (analytical HPLC Method P). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.7% | In N,N-dimethyl-formamide; at 80℃; for 1.5h; | Step 4: Example 196[00274] A mixture of 4-(ethylsulfinyl)-6-phenylpyrrolo[l,2-b]pyridazine-3- carboxamide (50 mg, 0.160 mmol) and (2R,3R)-2-aminobutane-l,3-diol (84 mg, 0.798 mmol) in DMF (0.75 mL) was stirred at 80 C for 1.5 hr. The DMF was removed under high vacuum on the rotovap to afford a yellow solid residue. This residue was triturated with water and was allowed to stand overnight. The suspension was filtered and the filtercake was dried to afford a yellow solid. Trituration 2 times with ethyl ether and drying afforded 43 mg of a yellow solid. The yellow solid was suspended in ~10 ml of EtOAc:MeOH, 1 : 1. The suspension was heated to reflux and was subsequently allowed to cool to rt. Filtration and drying afforded the title compound (29 mg, 0.085 mmol, 68.7 % yield) as a tan solid. XH NMR (400MHz, DMSO-i¾) delta 10.68 (d, J=8.8 Hz, 1H), 8.19 (s, 1H), 8.15 (d, J=1.5 Hz, 1H), 7.77 (d, J=7.3 Hz, 2H), 7.40 (t, J=7.7 Hz, 2H), 7.31 (d, J=1.3 Hz, 1H), 7.28-7.22 (m, 1H), 5.09-4.85 (m, 2H), 4.25-4.01 (m, 2H), 3.77-3.53 (m, 2H), 1.12 (d, J=6.4 Hz, 3H). LCMS (M+H)= 341.14. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 16h; | [000128] N-((2R, 3R)-1, 3-dihydroxybutan-2-yl)-4-undecylpiperidine-2-carboxamide ( CYD- 5-69). To a solution of CYD-1-66 (70 mg, 0.18 mmol) and <strong>[3228-51-1]L-threoninol</strong> (20 mg, 0.18 mmol) in 4 mL of DMF was added HBTU (89 mg, 0.23 mmol) and DIPEA (58 mg, 0.45 mmol). The resulting mixture was stirred at room temperature for 16 h. The solvent DMF was removed under vacuum to give a brown oily residue, which was then partitioned between CH2CI2 (50 ml) and 10% citric aqueous solution (10 mL). The organic layer was separated and washed with saturated aqueous NaHCOs (10 mL). After drying over anhydrous Na2S04, the solvent was removed under vacuum to give an oily residue. This residue was purified with silica gel column; eluting with 5% MeOH in CH2C12 afforded the amide CYD-5-62 (45 mg, 50%). The amide CYD-5-62 (45 mg, 0.09 mmol) was dissolved in CH2C12 (1 mL), followed by the addition of TFA (250 mu). The resulting mixture was stirred at room temperature. After 2 h, TLC showed the starting material disappeared. The solvent was removed under vacuum to give an oily residue. The residue was partitioned between CH2CI2 (30 mL) and saturated NaHCOs aqueous solution (10 mL). The organic layer was dried over anhydrous Na2S04, filtered and concentrated to give an oily residue. This residue was purified with silica gel column; eluting with 10% MeOH in CH2C12 afforded CYD-5-69 (30 mg, 84%) as a colorless gel. 1H NMR (600 MHz, CDC13) delta 7.27 (m, 1H), 4.10 (m, 1H), 3.77 (m, 6H), 3.31 (dd, lH, J= 2.4Hz, 12.0 Hz), 3.25 (dd, 1H, J= 2.4 Hz, 11.4 Hz), 3.15 (m, 1H), 2.65 (t, 1H, J = 12.6 Hz), 2.05 (m, 1H), 1.68 (m, 1H), 1.43 (m, 1H), 1.25 (m, 19H), 1.17 (m, 3H), 1.08 (m, 2H), 0.88 (t, 3H, J = 7.2 Hz). 13C NMR (150 MHz, CDC13): delta 174.8, 174.1, 67.8, 67.6, 63.7, 60.9, 60.4, 54.9, 45.7, 45.3, 37.0, 36.8, 35.9, 35.7, 32.2, 31.9, 29.8, 29.6, 29.3, 26.5, 26.4, 22.6, 20.4 (2C), 14.1. |
50% | With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 16h; | To a solution of CYD-1-66 (70 mg, 0.18 mmol) and <strong>[3228-51-1]L-threoninol</strong> (20 mg, 0.18 mmol) in 4 mL of DMF was added HBTU (89 mg, 0.23 mmol) and DIPEA (58 mg, 0.45 mmol). The resulting mixture was stirred at room temperature for 16 h. The solvent DMF was removed under vacuum to give a brown oily residue, which was then partitioned between CH2Cl2 (50 ml) and 10% citric aqueous solution (10 mL). The organic layer was separated and washed with saturated aqueous NaHCO3 (10 mL). After drying over anhydrous Na2SO4, the solvent was removed under vacuum to give an oily residue. This residue was purified with silica gel column; eluting with 5% MeOH in CH2Cl2 afforded the amide CYD-5-62 (45 mg, 50%). The amide CYD-5-62 (45 mg, 0.09 mmol) was dissolved in CH2Cl2 (1 mL), followed by the addition of TFA (250 muL). The resulting mixture was stirred at room temperature. After 2 h, TLC showed the starting material disappeared. The solvent was removed under vacuum to give an oily residue. The residue was partitioned between CH2Cl2 (30 mL) and saturated NaHCO3 aqueous solution (10 mL). The organic layer was dried over anhydrous Na2SO4, filtered and concentrated to give an oily residue. This residue was purified with silica gel column; eluting with 10% MeOH in CH2Cl2 afforded CYD-5-69 (30 mg, 84%) as a colorless gel. 1H NMR (600 MHz, CDCl3) delta 7.27 (m, 1H), 4.10 (m, 1H), 3.77 (m, 6H), 3.31 (dd, 1H, J=2.4 Hz, 12.0 Hz), 3.25 (dd, 1H, J=2.4 Hz, 11.4 Hz), 3.15 (m, 1H), 2.65 (t, 1H, J=12.6 Hz), 2.05 (m, 1H), 1.68 (m, 1H), 1.43 (m, 1H), 1.25 (m, 19H), 1.17 (m, 3H), 1.08 (m, 2H), 0.88 (t, 3H, J=7.2 Hz). 13C NMR (150 MHz, CDCl3): delta 174.8, 174.1, 67.8, 67.6, 63.7, 60.9, 60.4, 54.9, 45.7, 45.3, 37.0, 36.8, 35.9, 35.7, 32.2, 31.9, 29.8, 29.6, 29.3, 26.5, 26.4, 22.6, 20.4 (2C), 14.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | The compound was obtained as a mixture of two diastereoisomers. A solution of (±)-alpha-lipoic acid (344 mg, 1.67 mmol), <strong>[3228-51-1](2R,3R)-2-aminobutane-1,3-diol</strong> (175 mg, 1.67 mmol), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDCI, 447 mg, 2.50 mmol), hydroxybenzotriazole (HOBt,339 mg; 2.50 mmol) and N,N-diisopropylethylamine (DIEA, 433 muL, 2.50 mmol) in anhydrous dimethylformamide (DMF, 15 mL) was prepared under argon. After stirring the reaction mixture at room temperature overnight, the reaction was complete as judged by TLC and then concentrated to dryness under reduced pressure. In order to remove the remaining DMF the residue was dissolved in toluene and concentrated to dryness under reduced pressure (×3). The residue was dissolved in 100 mL of dichloromethane (DCM) and the organic phase was washed with 50 mL 10% NaHCO3 aqueous solution (×2) and 50 mL of a saturated NaCl aqueous solution. The organic layer was dried over anhydrous magnesium sulfate and concentrated to dryness under reduced pressure. The product was purified by flash chromatography using as eluent pure DCM to DCM with 4% MeOH to give compound 1 (371 mg, 76% yield). IR (film): 3320, 2927, 1643, 1539 cm-1. 1H-NMR (400 MHz,CDCl3): deltaH = 6.21 (br, 1H, NH), 4.19 (qd, J = 6.3 Hz, 1.57 Hz; 1H, OH-CH-CH3), 3.84 (m, 2H,CH-CH2-OH), 3.57 (quint, J = 6.5 Hz, 1H, N-CH-CH2), 3.14 (m, 2H, S-CH2-CH2-), 2.46 (m, 1H,S-CH-CH2-), 2.28 (t, J = 7.4 Hz, 2H, CO-CH2-), 1.92 (m, 2H, -CH2-CH2-), 1.70 (m, 4H, -CH2-CH2-),1.49 (m, 2H, CH-CH2-CH2-), 1.21 (d, J = 7.1 Hz, 3H, CH3-CH) ppm. 13C-NMR (125 MHz, CDCl3): deltaC= 173.92 (NH-CO-), 69.41 (CH-O-), 65.62 (CH2-O), 56.61 (N-CH-CH2-), 54.63 (CH2-CO), 40.47(CH2-S), 38.70 (CH2-CH-S), 36.71, 34.82, 29.01, 25.63 (alkyl chain), 20.94 (CH3-CH) ppm. HRMS(ESI+): m/z calcd for C12H24NO3S2 ([M + H]+) 294.1199 found 294.1192; m/z calcd forC24H46N2NaO6S4 ([2M + Na]+) 609.2138 found 609.2131. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
738 mg | In N,N-dimethyl-formamide; at 20℃; for 3h;Inert atmosphere; | General procedure: The corresponding carboxylic acid (2.11 mmol) along with 4-nitrophenol (353 mg, 2.54 mmol) were dissolved in anhydrous pyridine (15 mL) under argon and the solution was cooled at 0 C. Then, 524 mg (2.54 mmol) of 1,3-dicyclohexylcarbodiimide (DCC) were added under argon and the reaction was stirred at 0 C for 30 min and at room temperature overnight. The precipitate was filtered out and the solvent was removed under reduced pressure. The residue was dissolved in toluene and concentrated to dryness under reduced pressure (~3). The resulting p-nitrophenyl esters 5a-5c were used in the next step without further purification. Then, the activated acids along with <strong>[3228-51-1](2R,3R)-2-aminobutane-1,3-diol</strong> (<strong>[3228-51-1]L-threoninol</strong>) (244 mg, 2.32 mmol) were dissolved in anhydrous DMF (15 mL)under argon and allowed to react at room temperature for 3 h. The solvent was removed under reduced pressure and the residue was dissolved in toluene and concentrated to dryness (~3). Crude compounds 7a and 7c were dissolved in 100 mL of DCM and the organic phase was washed with 50 mL 10% NaHCO3 aqueous solution (~2) and 50 mL of a saturated NaCl aqueous solution. The organic layers were dried with anhydrous MgSO4 and the corresponding crudes were purified by flash chromatography on silica gel using as solvent pure DCM to DCM with 4% MeOH. Crude of compound 7b once dried with toluene was directly purified by flash chromatography on silica gel (crude adsorbed onto the silica, DCM/MeOH 100:5?100:15). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
612 mg | In N,N-dimethyl-formamide; at 20℃; for 3h;Inert atmosphere; | General procedure: The corresponding carboxylic acid (2.11 mmol) along with 4-nitrophenol (353 mg, 2.54 mmol) were dissolved in anhydrous pyridine (15 mL) under argon and the solution was cooled at 0 C. Then, 524 mg (2.54 mmol) of 1,3-dicyclohexylcarbodiimide (DCC) were added under argon and the reaction was stirred at 0 C for 30 min and at room temperature overnight. The precipitate was filtered out and the solvent was removed under reduced pressure. The residue was dissolved in toluene and concentrated to dryness under reduced pressure (~3). The resulting p-nitrophenyl esters 5a-5c were used in the next step without further purification. Then, the activated acids along with <strong>[3228-51-1](2R,3R)-2-aminobutane-1,3-diol</strong> (<strong>[3228-51-1]L-threoninol</strong>) (244 mg, 2.32 mmol) were dissolved in anhydrous DMF (15 mL)under argon and allowed to react at room temperature for 3 h. The solvent was removed under reduced pressure and the residue was dissolved in toluene and concentrated to dryness (~3). Crude compounds 7a and 7c were dissolved in 100 mL of DCM and the organic phase was washed with 50 mL 10% NaHCO3 aqueous solution (~2) and 50 mL of a saturated NaCl aqueous solution. The organic layers were dried with anhydrous MgSO4 and the corresponding crudes were purified by flash chromatography on silica gel using as solvent pure DCM to DCM with 4% MeOH. Crude of compound 7b once dried with toluene was directly purified by flash chromatography on silica gel (crude adsorbed onto the silica, DCM/MeOH 100:5?100:15). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
701 mg | In N,N-dimethyl-formamide; at 20℃; for 3h;Inert atmosphere; | General procedure: The corresponding carboxylic acid (2.11 mmol) along with 4-nitrophenol (353 mg, 2.54 mmol) were dissolved in anhydrous pyridine (15 mL) under argon and the solution was cooled at 0 C. Then, 524 mg (2.54 mmol) of 1,3-dicyclohexylcarbodiimide (DCC) were added under argon and the reaction was stirred at 0 C for 30 min and at room temperature overnight. The precipitate was filtered out and the solvent was removed under reduced pressure. The residue was dissolved in toluene and concentrated to dryness under reduced pressure (~3). The resulting p-nitrophenyl esters 5a-5c were used in the next step without further purification. Then, the activated acids along with <strong>[3228-51-1](2R,3R)-2-aminobutane-1,3-diol</strong> (<strong>[3228-51-1]L-threoninol</strong>) (244 mg, 2.32 mmol) were dissolved in anhydrous DMF (15 mL)under argon and allowed to react at room temperature for 3 h. The solvent was removed under reduced pressure and the residue was dissolved in toluene and concentrated to dryness (~3). Crude compounds 7a and 7c were dissolved in 100 mL of DCM and the organic phase was washed with 50 mL 10% NaHCO3 aqueous solution (~2) and 50 mL of a saturated NaCl aqueous solution. The organic layers were dried with anhydrous MgSO4 and the corresponding crudes were purified by flash chromatography on silica gel using as solvent pure DCM to DCM with 4% MeOH. Crude of compound 7b once dried with toluene was directly purified by flash chromatography on silica gel (crude adsorbed onto the silica, DCM/MeOH 100:5?100:15). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
591 mg | With triethylamine; In N,N-dimethyl-formamide; at 20℃; for 5h;Inert atmosphere; | (Step I): To a solution of p-nitrophenol (424 mg, 3.05 mmol) and thymine-1-acetic acid (1, 468 mg,2.54 mmol) in pyridine (15 mL), 1,3-dicyclohexylcarbodiimide (629 mg, 3.05 mmol) was added. Thetemperature was kept at 0 C for 1 h and then, the mixture was allowed to react at room temperatureovernight. The precipitate was filtered and the solvent was evaporated in vacuo. Residual pyridine wasremoved by co-evaporation with toluene followed by ACN. (Step II): The active ester was added to asolution of <strong>[3228-51-1]L-threoninol</strong> (295 mg, 2.8 mmol) and Et3N (780 muL, 5.6 mmol) in DMF (20 mL) and wasstirred for 5 h at room temperature. The solution was evaporated to dryness and residual DMF wasremoved by co-evaporation with toluene followed by ACN. The residue was purified by silica gelchromatography and the pure product was eluted with CH2Cl2/MeOH 90:10 as a white solid (591 mg,78% yield). 1H-NMR [DMSO-d6, 400 MHz] delta 11.20 (bs, 1H, CONHCO), 7.72 (d, J = 8.8 Hz, 1H, CHNHCO),7.39 (m, 1H, H3CC(CHNHC)), 4.58-4.55 (m, 2H, HOCH2), 4.34 (d, J = 16.4 Hz, 1H, (CO)CHAHBNCO),4.27 (d, J = 16.4 Hz (CO)CHAHBNCO), 3.86 (m, 1H, CH3CHOH), 3.60 (m, 1H, CH2CHNH), 3.44(m, 1H, OH), 1.73 (d, J = 0.8 Hz, 3H, CH3C(CO)NH, 0.98 (d, J = 6.4 Hz, 3H, CH3CHOH). HRMS(ES+) C11H17N3O5 calculated: 272.2803; found: [M+H]+ 272.1246. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With triethylamine; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; | L-Threoninol (3.54 g, 33.7 mmol) and compound 117 (12.0 g, 37.1 mmol) were dissolved in DMF (90mL) under argon. Triethylamine (14.0mL, 101.1 mmol) was added to the reaction mixture, which stirred at room temperature overnight. The reaction mixture was evaporated to dryness and the residue dissolved in ethyl acetate (120 mL). It was then washed with water (50 mL) and saturated sodium chloride (2 x 50 mL). The organic layer was dried over sodium sulfate, filtered and evaporated to dryness. The crude compound (3.60g, Rf=0.43 50% EtOAc in Hexane) was purified silica gel column chromatography using 50% ethyl acetate in hexane followed by 100% ethyl acetate as eluent to afford compound 122 (3.20 g, 87%) as a yellow foam. mlz: 315.1 (+H). ?H NMR (400 MHz, DMSO-d6): oe 8.76 (t, 2 NH, D20 exchangeable) 3.93 - 3.21 (m, 1H), 3.21 - 3.01 (m, 2 OH, D20 exchangeable), 3.05 - 2.83 (m, 3H), 2.75 - 2.51 (m, 1H), 2.55 - 2.37 (m, 1H), 2.20 - 1.98 (m, 2H), 1.70 - 1.39 (m, 7H), 1.28 -1.06 (m, 3H). ?3C NMR (101 MHz, DMSO-d6): oe 176.1 (s), 156.3 (s), 158.33 (s), 65.36 (s),64.20 (s), 60.51, 38.88 (s), 36.34 (s), 27.98 (s), 25.79 (s), 25.70 -24.33 (m), 20.05 (s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ca. 100% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; | (Synthesis of Compound 3-1-4)0.34 g of the Compound 3-1-3, 0.14 g (1.2 eq.) of <strong>[3228-51-1]L-threoninol</strong> and 0.18 g (1.2 eq.) of 1-hydroxybenzotriazole (HOBt) were taken in a flask, and dissolved in dimethylformamide (DMF). Next, 0.28 g (1.36 mmol) of dicyclohexyl carbodiimide was taken in a beaker, and dissolved in dimethyl fumarate. The solution of dissolved dicyclohexyl carbodiimide was dripped slowly into the flask, and reacted overnight. The solids were removed by filtration, and the filtrate was concentrated under reduced pressure, vacuum dried, and purified by silica gel column chromatography (chloroform:methanol=9:1 developing solvent) to obtain a Compound 3-1-4. 0.50 g (1.29 mmol) was obtained, with a yield of about 100%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85.2% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; | (Synthesis of Compound 3-2-4)0.36 g of the Compound 3-2-3, 0.12 g of <strong>[3228-51-1]L-threoninol</strong> and 0.18 g of 1-hydroxybenzotriazole (HOBt) were dissolved in dimethylformamide (DMF). 0.28 g of dicyclohexyl carbodiimide was dissolved in dimethylformamide in a separate flask, and this was added little by little to the first flask, and reacted overnight. The precipitated solids were then filtered out, concentrated under reduced pressure, and vacuum dried. This was purified by silica gel column chromatography (developing solvent changed continuously from chloroform:methanol=40:1 to 10:1 according to the progress of analysis using the gradient method) to obtain a Compound 3-2-4. 0.39 g (0.97 mmol) was obtained, with a yield of 85.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; | (Synthesis of Compound 1-1-4)0.45 of the Compound 1-1-3, 0.15 g (1.1 eq.) of 1-threoninol and 0.24 g (1.2 eq.) of 1-hydroxybenzotriazole were placed in a flask, and dissolved in dimethylformamide. Next, 0.32 g (1.55 mmol) of dicyclohexyl carbodiimide was taken in a beaker, and dissolved in dimethylformamide. The solution of dissolved dicyclohexyl carbodiimide was dripped slowly into the flask, and reacted overnight. The solids were then removed by filtration, and the filtrate was concentrated under reduced pressure, vacuum dried, and purified by silica gel column chromatography (chloroform:methanol=9:1 developing solvent) to obtain a Compound 1-1-4. 0.52 g (1.22 mmol) was obtained, with a yield of 92%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ca. 100% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In 1,2-dimethoxyethane; N,N-dimethyl-formamide; | (Synthesis of Compound 2-1-4)1.0 g of the Compound 2-1-3, 0.29 g (1.1 eq.) of <strong>[3228-51-1]L-threoninol</strong> and 0.47 g (1.2 eq.) of 1-hydroxybenzotriazol were placed in a flask, and dissolved in dimethylformamide. Next, 0.63 g (1.2 mmol) of dicyclohexyl carbodiimide was placed in a beaker, and dissolved in dimethylformamide. The solution of dissolved dicyclohexyl carbodiimide was dripped slowly into the flask, and reacted overnight. The solids were then removed by filtration, and the filtrate was concentrated under reduced pressure, vacuum dried, and purified by silica gel column chromatography (chloroform:methanol=15:1 developing solvent) to obtain a Compound 2-1-4. The yield was about 100%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 20℃; for 16h;Inert atmosphere; | To a stirred mixture of 3-mercaptopropionic acid (100 mg, 0.94 mmol), N-hydroxybenzotriazole (135 mg, 1 mmol) and N,N?-Dicyclohexylcarbodiimide (206 mg, 1 mmol)inDMF (3 mL) under N2, <strong>[3228-51-1]L-threoninol</strong> (100mg, 0.94 mmol) was added at room temperature. Afier 16 h the reaction mixture was quenched with MeOH and the solvent evaporated in vacuum. To the residue 30 mL of CH2C12 was added, and the solid filtered off. After solvent evaporation and flash chromatography (eluent CH2C12/MeOH 15:1) compound A was obtained as a colorless oil, in 65% yield; 1H NMR (300 MHz, CDC13) oe 6.55 (s, 1H), 4.17 (qd, J=6.1, 2.0 Hz, 1H), 4.03-3.64 (m, 3H), 3.02-2.67 (m, 2H), 2.57 (t, J=6.6 Hz, 2H),1.63 (t, J=8.3 Hz, 1H), 1.20 (d, J=6.4 Hz, 3H); 13C NMR (75 MHz, CDC13) delta172.2, 67.7, 63.9, 55.1, 40.3, 29.6, 20.5; MS (ESI): mlz (%) 176 (M+-OH, 11), 194 (M+1, 10), 216 (M+ Na, 100); HRMS (ESI) calcd for C2H15NO3S (M++1) 216.0660. found 216.0664 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | To a solution of 2-trifluoromethylacrylic acid (1.40 g, 10 mmol)in isopropanol (20 mL) in a 100-mL Parr reactor was added (R)-Ru(BINAP)Cl2 (239 mg, 0.3 mmol). The resulting orange mixture was purged with N2 (3), and then the reaction mixture was stirred under an H2 atmosphere (100 psi) at ambient temperature overnight. GCMS analysis after 15 h showed complete conversion to the desired acid (S)-1. The reaction mixture was filtered through a pad of Celite. The reactor was rinsed with additional isopropanol (5 mL) and filtered. The resulting brownish filtrate was concentrated in vacuo to 20 mL and used directly in the next step. To a brownish solution of (S)-1 (1.42 g, 10 mmol) in isopropanol (20 mL) was added D-threoninol (1.05 g, 10 mmol). The resulting mixture was heated at 80 C for 15 min to solubilize all of the solids, then the solution was allowed to slowly cool down to ambient temperature with stirring overnight. After 15 h, the precipitate was collected by filtration and re-crystallized from isopropanol to obtain the desired product (S)-3 as a white crystalline solid (1.75 g, 70%). The spectroscopic data were in agreement with the data for its enantiomer (R)-3. GCMS, m/z: calculated for C4H4F3O[MC4H11NO2 (counterion) OH] 125.0, found 125.0. [a]D25 = +7.7 (c 0.55, MeOH), ee = 92%. Note: the ee was determined by first converting the salt to the free acid using 1.0 M aqueous HCl and then analyzing the free acid by chiral GC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.53% | With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 0 - 30℃;Inert atmosphere; | A mixture of Fmoc-Cys (Trt)-OH (3, 77 g) in DMF (154 ml) was stirred under nitrogen atmosphere and L-Threoninol (2, 13.82g), HOBt (20.12 g) were added to it. Reaction mixture was cooled to 0-5C and NMM (51.95 g) and DMF (77 ml) were added to the mixture, followed by addition of EDAC.HC1 (30.23 g) in DMF (77ml). The reaction mixture was stirred at 15 to 30C. After completion of the reaction, as monitored by HPLC, aqueous hydrochloric acid (385 ml) was added to the reaction mass with stirring and the precipitated solid was filtered. Optional treatment of the wet cake with water and drying gave Fmoc- Cys(Trt)-Thr-01 (4). Yield: 80.05 g (90.53%), Purity: >95% (HPLC) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 23℃; for 0.0333333h;Inert atmosphere; | General procedure: To a stirred solution of amino alcohol 5 (8.80 mmol, 1.10 equiv.) in DMF (16.0 mL, 0.5M) atroom temperature was added isothiocyanate 4 (8.00 mmol, 1.00 equiv.). After stirring for 2 minutes at room temperature, Vilsmeier salt 3 (12.00 mmol, 1.50 equiv.) and NaOAc (12.00mmol, 1.50 equiv.) were added sequentially. The reaction mixture was allowed to stir at roomtemperature until adjudged complete by TLC, generally 4 hours. The reaction was diluted withEtOAc (50mL) and sequentially washed with sat. aq. NaHCO3 (25mL) and brine (25mL). Theorganic layer was dried over MgSO4, polish filtered, and concentrated under reduced pressure.The crude residue was purified by silica gel column chromatography (100% heptane to 80%EtOAc in heptane gradient) to give 6. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67.2%Chromat. | General procedure: The activity of catalyst for hydrogenation of R-phenylglycinemethyl ester was tested in a 0.5 L stainless steelautoclave under stirring at a speed of 500rpm. After 1g catalyst (20-40 mesh) was put in the reactor, the reactorwas swept with H2 five times to flush out air. Thenthe catalyst was reduced at 1MPa H2and 250 C for 4h. After the autoclave was cooled in H2atmosphere to roomtemperature, 1.5g R-phenylglycine methyl esters (R-p-m)diluted in 150 mL ethanol was added (R-p-m/Cat = 1.5,wt.). The typical reaction conditions were at 5 MPa of H2 and 80 C for 10 h. After the reaction was ended, theautoclave was cooled in H2atmosphere to room temperature.Then solid catalyst was separated by centrifugation.The product was purified by column chromatography on silica gel with ethyl acetate/methanol (3/2, v/v) as the eluent.Thus we obtained the light yellow powder product byrotary evaporation. Reactants and products were analyzedby High Performance Liquid Chromatograph (HPLC, Agilent1260 Infinity) equipped with an ultraviolet detector anda column (Eclipse XDB-C18, 150 × 4.6mm, 5mm particlesize), then the conversion of R-phenylglycine methyl ester(X), yield (Y) and chemoselectivity to R-phenylglycinol (S)were calculated [18, 19], in which the yield is the LC yield.And the ee value of products was determined by HPLCequipped with an ultraviolet detector (wavelength 258nm)and a chiral column (CHIRALPAK AY-H, 250 × 4.6mm,5m particle size) [19]. |
Tags: 3228-51-1 synthesis path| 3228-51-1 SDS| 3228-51-1 COA| 3228-51-1 purity| 3228-51-1 application| 3228-51-1 NMR| 3228-51-1 COA| 3228-51-1 structure
[ 2026-48-4 ]
(S)-2-Amino-3-methylbutan-1-ol
Similarity: 0.70
[ 112245-13-3 ]
(S)-2-Amino-3,3-dimethylbutan-1-ol
Similarity: 0.67
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