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CAS No. : | 304439-23-4 | MDL No. : | MFCD28053493 |
Formula : | C10H17BrN2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 293.22 | Pubchem ID : | - |
Synonyms : |
|
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H311-H331-H341 | Packing Group: | Ⅲ |
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 |
---|---|---|
90% | In dimethyl sulfoxide at 15 - 20℃; | |
90% | In dimethyl sulfoxide at 15℃; Inert atmosphere; | |
In dimethyl sulfoxide at 15℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With lithium bromide In butanone for 2h; Heating; | |
With lithium bromide In butanone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 96 percent / diisobutylaluminum hydride / CH2Cl2 / 1.83 h / -78 - 20 °C 2: 94 percent / pyridine 3: 89 percent / LiBr / butan-2-one / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With bromine; triphenylphosphine In dichloromethane for 4h; Inert atmosphere; | 3 (3) Synthesis of Compound S3: (3aS,4S,6afl)-4-(5-Bromo-pentyl)-tetrahvdro- thieno[3,4-c/limidazol-2-one Triphenylphosphine (0.390 g, 1 .50 mmol) was dissolved in anhydrous DCM (1 -2 mL) under nitrogen and transferred with a syringe to a solution of bromine (77 μΙ, 1 .50 mmol) in anhydrous DCM (3 mL) at 0°C. This solution was stirred for 10 min. The resulting yellow slurry was transferred with a syringe to a suspension of alcohol S2 (0.230 g, 1 .00 mmol) in anhydrous DCM (2 ml_). After complete dissolution of all reactants the reaction was monitored by TLC. After 4 h a white precipitate formed and the reaction was quenched by the addition of Na2S203solution (10 ml_, 0.1 M, aq) resulting in a colour change from yellow to colourless. Water (10 mL) was added and the organic layer was separated from the aqueous layer. The aqueous layer was extracted with DCM (3χ20 mL), and the combined organics were washed with water (3 x 10 mL), dried with Na2S04and the solvent removed in vacuo. The crude product was purified using column chromatography (DCM:MeOH, 90:10) to yield the bromide S3 as a colourless solid (0.220 g, 74%). R, (DCM:MeOH, 90:10) = 0.4; mp 166 °C; IR 3200 (NH), 1702 (C=0);1H NMR δ (400 MHz, CD3OD) 4.47 (1 H, dd, J = 7.8, 5.0, NHCHCH), 4.30 (1 H, dd, J = 7.9, 4.5, NHCHCH2), 3.44 (2H, t, J = 6.7, CH2Br), 3.23- 3.18 (1 H, m, SCH), 2.91 (1 H, dd, J = 12.7, 5.0, CHBS), 2.72 (1 H, d, J = 12.7, CHAHBS), 1 .86 (2H, qn, J = 7.0, CH2), 1 .80-1 .55 (2H, m, CH2), 1 .54-1 .40 (4H, m, CH2) ;13C NMR δ (126 MHz, CD3OD) 164.8 (CO), 62.0 (CH), 60.2 (CH), 55.7 (CH), 39.6 (CH2), 32.9 (CH2), 32.4 (CH2), 28.3 (CH2), 28.1 (CH2), 27.8 (CH2); m/z (ESI+, MeOH) 317 ([81BrM+Na]+, 25%), 315 ([79BrM+Na]+, 27), 213 (100). |
74% | With bromine; triphenylphosphine In dichloromethane at 0 - 20℃; for 2.33333h; Inert atmosphere; | |
Multi-step reaction with 2 steps 1: 94 percent / pyridine 2: 89 percent / LiBr / butan-2-one / 2 h / Heating |
Multi-step reaction with 2 steps 1: pyridine 2: lithium bromide / butanone |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 91 percent / hydrochloric acid / 24 h / 0 - 20 °C 2: 96 percent / diisobutylaluminum hydride / CH2Cl2 / 1.83 h / -78 - 20 °C 3: 94 percent / pyridine 4: 89 percent / LiBr / butan-2-one / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform-d1 at 26.84℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform-d1 at 26.84℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform-d1 at 26.84℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With lithium bromide In butanone at 80℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: thionyl chloride 2: lithium aluminium tetrahydride / tetrahydrofuran 3: pyridine 4: lithium bromide / butanone | ||
Multi-step reaction with 3 steps 1.1: acetyl chloride / 0.17 h / 0 °C 1.2: 1 h / Reflux 2.1: diisobutylaluminium hydride / dichloromethane / 2.33 h / -78 - 20 °C / Inert atmosphere 3.1: bromine; triphenylphosphine / dichloromethane / 4 h / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran 2: pyridine 3: lithium bromide / butanone | ||
Multi-step reaction with 2 steps 1: diisobutylaluminium hydride / dichloromethane / 2.33 h / -78 - 20 °C / Inert atmosphere 2: bromine; triphenylphosphine / dichloromethane / 4 h / Inert atmosphere | ||
Multi-step reaction with 2 steps 1: diisobutylaluminium hydride / dichloromethane / 2.33 h / -78 - 20 °C 2: triphenylphosphine; bromine / dichloromethane / 2.33 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With sodium azide; tetrabutylammomium bromide In water; toluene at 80℃; for 16h; | 4 (4) Synthesis of Compound 6: (3aS,4S,6aff)-4-(5-Azido-pent-1 -yl)-tetrahvdro- thieno[3,4-c/limidazol-2-one Sodium azide (0.230 g, 2.00 mmol) in water (10 mL), was added to a solution of bromide S3 (0.220 g, 0.750 mmol) and tetra-n-butylammonium bromide (0.040 g, 0.136 mmol) in toluene (10 mL), and the reaction mixture was heated at 80°C for 16 h. The organic layer was separated from the aqueous layer and the aqueous layer was extracted with DCM (3χ20 mL). The combined organic layers were dried with Na2S04and the volatiles were removed in vacuo. The crude product was purified by column chromatography (DCM:MeOH, 90:10) to give azide 6 as a colourless solid (0.160 g, 84%). Rf(DCM:MeOH, 90:10) = 0.4; mp 146 °C; IR 3213 (NH), 2085 (N3), 1697 (C=0);1H NMR δ (400 MHz, CD3OD) 4.52 (1 H, dd, J = 7.9, 5.0, NHCHCH), 4.33 (1 H, dd, J = 7.9, 5.0, NHCHCH2), 3.34 (2H, m, CH2N3), 3.24 (1 H, dt, J = 9.9, 5.0, SCH), 2.97 (1 H, dd, J = 12.7, 5.0,2.75 (1 H, d, J = 12.7, CHAHBS), 1 .82-1 .56 (4H, m, CH2), 1 .56-1 .42 (4H, m, CH2);13C NMR δ (126 MHz, CD3OD) 166.2 (CO), 63.4 (CH), 61 .6 (CH), 57.1 (CH), 52.4 (CH2), 41 .0 (CH2), 29.9 (CH2), 29.8 (CH2), 29.7 (CH2), 27.8 (CH2); m/z (ESI+, MeOH) 788 ([3M+Na]+, 30%), 533 ([2M+Na]+, 100), 278 ([M+Na]+, 39). |
84% | With sodium azide; tetrabutylammomium bromide In water; toluene at 80℃; for 16h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With manganese; nickel dibromide; tris(para-trifluoromethyl)phenyl phosphine In dimethyl sulfoxide; N,N-dimethyl-formamide at 45℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium carbonate In N,N-dimethyl-formamide | (3aS,4S,6aR)-4-(5-((2-(6-(5-methoxy-3-oxobenzo[d][1,2]selenazol-2(3H)-yl)hexyl)-3-oxo-2,3-dihydrobenzo[d][1,2]selenazol-5-yl)oxy)pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one (2). Toa 10mLround-bottom flask was combined S4 (58.4mg, 0.11 mmol, 1.0 equiv), S8 (49mg, 0.167 mmol, 1.5 equiv), K2CO3 (31 mg, 0.22 mmol, 2.0 equiv) and 1 mLDMF. Then the mixture stirred at 80 °C overnight and 5mLwater was added. The precipitate was then filtered and washed with water and ether successively. The crude product was further purified by silica gel column chromatography (DCM : MeOH = 20 : 1) to give 2 as light yellow solid (63 mg, 78%), m.p. 203 °C. 1H NMR (500 MHz, DMSO-d6) δ 7.90 (d, J = 8.5 Hz, 1H), 7.88 (d, J = 8.5 Hz, 1H), 7.29 (d, J = 2.5 Hz, 1H), 7.28 (d, J = 2.5 Hz, 1H), 7.23 (dd, J = 8.5, 2.5 Hz, 1H), 7.22 (dd, J = 8.5, 2.5 Hz, 1H), 6.45 (s, 1H), 6.36 (s, 1H), 4.34 - 4.24 (m, 1H), 4.17 - 4.10 (m, 1H), 4.02 (t, J = 6.0 Hz, 2H), 3.82 (s, 3H), 3.69 (t, J = 6.0 Hz, 4H), 3.15 - 3.08 (m, 1H), 2.82 (dd, J = 12.5, 5.0 Hz, 1H), 2.58 (d, J = 12.5 Hz, 1H), 1.77 -1.69 (m, 2H), 1.67 - 1.55 (m, 5H), 1.52 - 1.40 (s, 4H), 1.37 - 1.29 (s, 5H). 13C NMR (100 MHz, DMSO-d6) δ 166.1, 162.8, 158.2, 157.6, 129.8, 129.7, 129.1, 126.8, 120.9, 120.5, 110.4, 109.8, 67.9, 61.1, 59.3, 55.5, 55.5, 43.4, 29.9, 28.4, 28.4, 28.3, 25.8, 25.6. LRMS (ESI) m/z 761.1 [M+Na]+. HRMS (ESI) m/z calcd for C31H38N4O5NaSSe2 [M+Na]+ 761.0791; Found: 761.0786. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With [2,2]bipyridinyl; manganese powder; nickel (II) chloride In N,N-dimethyl-formamide at 0℃; for 36h; Sealed tube; Inert atmosphere; |
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