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Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
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CAS No. : | 74974-54-2 |
Formula : | C5H11ClO3 |
M.W : | 154.59 |
SMILES Code : | COC(OC)(OC)CCl |
MDL No. : | MFCD00216629 |
InChI Key : | NPEIUNVTLXEOLT-UHFFFAOYSA-N |
Pubchem ID : | 144702 |
GHS Pictogram: | ![]() |
Signal Word: | Danger |
Hazard Statements: | H225 |
Precautionary Statements: | P210-P403+P235 |
Class: | 3 |
UN#: | 1993 |
Packing Group: | Ⅲ |
* 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 |
---|---|---|
62% | at 20℃; | 4.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1,1,1-trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1,1,1-trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1N hydrochloric acid. The organic phase separated and it was washed with additional 1N hydrochloric acid (.x.2). The combined aqueous extracts were extracted with ethyl acetate (.x.5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: 1H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2H, s), 11.55 (1H, br. s.), 11.70 (1H, br. s.) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | In methanol; at 20℃; | 4.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1,1,1-trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1,1,1-trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1N hydrochloric acid. The organic phase separated and it was washed with additional 1N hydrochloric acid (.x.2). The combined aqueous extracts were extracted with ethyl acetate (.x.5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: 1H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2H, s), 11.55 (1H, br. s.), 11.70 (1H, br. s.) |
In methanol; at 20℃; for 72h; | Step 14.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1 ,1 ,1 -trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1 ,1 ,1 -trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1 N hydrochloric acid. The organic phase separated and it was washed with additional 1 N hydrochloric acid (x2). The combined aqueous extracts were extracted with ethyl acetate (x5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: 1H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2 H, s), 1 1.55 (1 H, br. s.), 1 1.70 (1 H, br. s.) | |
In methanol; at 20℃; for 144h; | A mixture of semicarbazide hydrochloride (5 g, 44.8 mmol) and 2-chloro- 1, 1, 1- trimethoxyethane (13.29 ml, 99 mmol) in methanol (50 ml) was stirred at room temperature for 3 days at which time the reaction became a homogenous solution. Additional 2-chloro- 1, 1,1- trimethoxyethane (4.3 ml, 32.3 mmol) was added and the reaction was stirred for 3 days longer. The reaction mixture was concentrated and the residue was partitioned in ethyl acetate (500 mL) and IN aqueous HC1 (75 mL). The organic layer was washed with additional IN aqueous HC1 (2 x 75 mL). The combined aqueous layers were back-extracted with additional ethyl acetate (5 x 100 mL). The organic extracts were combined, dried over anhydrous sodium sulfate, filtered, and concentrated to afford the title compound. MS (DCI+) m/z 150.9 (M+NH4)+. |
In methanol; at 20℃; for 3h; | Example 325-chloromethyl-2,4-dihydro-l ,2,4-triazol~3-one (74); [0718] Semicarbazide.HCl (5 g, 89 mmol), 2-chloro-l,l,l-trimethoxyethane (12.07 mL, 179 mmol) and methanol (50 mL) were combined and stirred at room temperature for 3 days, with the reaction monitored by 1H NMR. Additional 2-chloro- 1,1,1 -trimethoxyethane (8.77 mL) was added to complete the reaction. Methanol was then removed under vacuum. The resulting residue was extracted with ethyl acetate (500 mL) and washed with IN HCl (2 x 100 mL). The aqueous phase was back extracted with ethyl acetate (5 X 100 mL). The organic layers were then combined, dried over anhydrous sodium sulfate, and solvent was removed under reduced pressure to give 3.1 g of 5-chloromethyl-2,4-dihydro-l,2,4-triazol-3- one (74) as a white powder. 1H NMR (DMSO-d6): delta 11.65 (s, 1H), 11.50 (s, 1H), 4.48 (s, 2H); LCMS (m/z): 133.90 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 0.5h;Heating / reflux; | Reflux a solution of <strong>[112253-70-0]2-amino-4-bromobenzamide</strong> (27 g, 0.13 mol; see Joshi and Chaudhari (1987) Indian J. CHEM., Sect. B, 26B (6) : 602-4) in 2-CHLORO-1, 1, 1-TRIMETHOXYETHANE (50 mL) for 30 minutes, during which time a large precipitate appears. Evaporate the mixture fully and triturate with ether to collect 7-BROMO-2-CHLOROMETHYL-3H-QUINAZOLIN-4-ONE as a white solid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; toluene; | EXAMPLE 1 3-Chloromethyl-1,2,4-triazolin-5-one A mixture of semicarbzide hydrochloride (5.69 Kg, 51.0 mol), 2-chloro-1,1,1-trimethoxy ethane (94.0 mol) and methanol (54 L) was stirred at room temperature for 4 days. The solvent was then removed under reduced pressure and toluene (25 L) was added. The resulting slurry was cooled to 0° C. and filtered to afford 3-chloromethyl-1,2,4-triazolin-5-one (6.69 Kg, 98percent) as a white solid (mp 197-199° C.); 1H NMR (d6 DMSO) delta=4.43 (2H, s, CH2), 11.48 (1H, s, NH) and 11.64 (1H, s NH); 13C NMR (d6 DMSO) delta=36.9 (ClCH2), 144.6 (CH2C=N) and 156.9 (NHCONH). The difficulty in following the reaction of such water soluble compounds has been overcome using the following HPLC conditions: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | In ethanol; for 6h;Heating / reflux; | Step B: A mixture of <strong>[17672-21-8]methyl 2-amino-3-hydroxybenzoate</strong> (3.5 g, 20.70 mmol) and 2-chloro-1,1,1-trimethoxyethane (3.0 mL, 22.06 mmol) in ethanol (30 mL) was stirred under reflux for 6 h. The reaction mixture was cooled to ambient temperature and the solvent volume was reduced under reduced pressure approximately to 2/3 of initial volume. The precipitate formed was filtered, washed with ether (3*10 mL), and dried under vacuum to afford methyl 2-(chloromethyl)benzoxazole-4-carboxylate (3.1 g, 66%) as a yellow solid: 1H NMR (500 MHz, CDCl3) delta 8.05 (dd, J=8.0, 1.0 Hz, 1H), 7.78 (dd, J=9.0, 1.0 Hz 1H), 7.47 (t, J=5.0 Hz, 1H), 4.84 (s, 2H), 4.04 (s, 3H); (APCI+) m/z 226 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5- (chloromethyl)-2,4-dihydro-3H-l,2,4-triazol-3-one (21 mg, 0.156 mmol, 1.03 eq; prepared from semicarbazide and 2-chloro-l,l,l-trimethoxyethane as described by Cameron J. Cowden, Robert D. Wilson, Brian C. Bishop, Ian F. Cottrell, Antony J. Davies and Ulf-eta. Dolling; Tetrahedron Letters, 2000, 41, 8661-8664). |
Tags: 74974-54-2 synthesis path| 74974-54-2 SDS| 74974-54-2 COA| 74974-54-2 purity| 74974-54-2 application| 74974-54-2 NMR| 74974-54-2 COA| 74974-54-2 structure
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