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CAS No. : | 62779-70-8 | MDL No. : | |
Formula : | C8H12N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 136.19 | Pubchem ID : | - |
Synonyms : |
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Signal Word: | Class: | ||
Precautionary Statements: | UN#: | ||
Hazard Statements: | Packing Group: |
* 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 hydrogen In methanol for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; methanol; hydrogen for 24h; Ambient temperature; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In ethanol at 45℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | In ethanol at 45℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | In ethanol at 45℃; for 10h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | In ethanol at 45℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide at 140 - 150℃; for 0.75 - 1.5h; microwave irradiation; | 168.1 EXAMPLE 168; (25)-7-Hydroxy-2-phenyl-3,4-dihydro-lHr-[l,4]diazepino[6,5-c]-l58-naphthyridine-5,6(2H,7H)- dione and (35)-7-ηydroxy-3-phenyl-3,4-dihydro-lH-[l ,4]diazepino[6,5-c]-l ,8-naphthyridine- 5,6(2H,7Jf/)-dione; (25)-7-(Ben2yloxy)-2-phenyl-3,4-dihydro-lH-[l,4]diazepino[655-c]-l,8- naphthyridine-5s6(2H57H)-dione and (3S)-7-(Benzyloxy)-3-phenyl-3,4-dihydro- ljy-[l,4]diazepino[635-c]-l;8-naphthyridme-5,6(2H,7H)-dione; A mixture of l-(benzyloxy)-2-oxo-l,2-dihydro-l38-naphthyridin-4-yl trifluoromethanesulfonate (Example 103, Step 1; 50 mg, 0.11 mmol) and ( liS)-l -phenylethane- 1 ,2-diamine (50 mg, 0.37 mmol) in DMF (2 mL) was heated in a microwave at 140 0C for 45 minutes, then at 150 0C for 90 minutes. The crude reaction mixture was purified by RP-ηPLC (Cl 8 column; 5-95 % Cη3CN/η2O with 0.1% TFA) to afford a mixture of the title compounds. ES MS: m/z = 413 (M+l). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 98 percent / Et3N / CH2Cl2 / 0.33 h / 20 °C 2: 78 percent / NaN3, nBu4NBr / toluene; H2O / 85 - 90 °C 3: H2, MeOH-HCl / Pd/C / 24 h / 4654.3 Torr / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: 97 percent / LiAlH4 / tetrahydrofuran / Heating 2: 90 percent / NaHCO3 / CH2Cl2 / 20 °C 3: 98 percent / Et3N / CH2Cl2 / 0.33 h / 20 °C 4: 78 percent / NaN3, nBu4NBr / toluene; H2O / 85 - 90 °C 5: H2, MeOH-HCl / Pd/C / 24 h / 4654.3 Torr / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 90 percent / NaHCO3 / CH2Cl2 / 20 °C 2: 98 percent / Et3N / CH2Cl2 / 0.33 h / 20 °C 3: 78 percent / NaN3, nBu4NBr / toluene; H2O / 85 - 90 °C 4: H2, MeOH-HCl / Pd/C / 24 h / 4654.3 Torr / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetic acid; In dichloromethane; for 24h; | According to the reported methods3: A solution of nitro compound 1a (5.0 mmol, 1.3 g, 89% ee), sodium notrite (700 mg, 10 mmol), and acetic acid (50 mmol) in DMSO (30 mL) was heated at 40 oC for 1d. After cooling at RT, 1.0 M HCl (50 mL) was added and the aqueous phase was extracted with DCM, dried over MgSO4, and concentrated under reduced pressure. The crude product was purified by flash column chromatography, then the product was dissolved into DCM and added TFA, the mixture was stirred for 24h, then sat.aq. Na2CO3 was added and until pH = 9, the aqueous layer was extracted with DCM, then the combined organic phase was dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product was dissolved in a solution of THF/NaBH4(3 equiv.), then a mixture of I2 in THF was added portionwise over 1h at 0oC, when finished, the solution was refluxed for 18h, then cooled to RT., Methanol and aqueous NaOH (20%) was added, and extraced by DCM, dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product, Et3N(2.5 equiv.), CS2(3 equiv.) and DMSO were placed into a reaction vessel, then warmed to 100 oC and irradated by 40 W of power for 2h, when the reaction was completed, water were added and the resulting mixture extracted with EtOAc, and dried over Na2SO4, and concerntrated, then purified by a silica gel chromatographic column to afford 5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tetrahydroborate; iodine In tetrahydrofuran at 0℃; for 19h; Reflux; | Preparation of (S)-4-phenylthiazolidine-2-thione (5): According to the reported methods3: A solution of nitro compound 1a (5.0 mmol, 1.3 g, 89% ee), sodium notrite (700 mg, 10 mmol), and acetic acid (50 mmol) in DMSO (30 mL) was heated at 40 oC for 1d. After cooling at RT, 1.0 M HCl (50 mL) was added and the aqueous phase was extracted with DCM, dried over MgSO4, and concentrated under reduced pressure. The crude product was purified by flash column chromatography, then the product was dissolved into DCM and added TFA, the mixture was stirred for 24h, then sat.aq. Na2CO3 was added and until pH = 9, the aqueous layer was extracted with DCM, then the combined organic phase was dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product was dissolved in a solution of THF/NaBH4(3 equiv.), then a mixture of I2 in THF was added portionwise over 1h at 0oC, when finished, the solution was refluxed for 18h, then cooled to RT., Methanol and aqueous NaOH (20%) was added, and extraced by DCM, dried over Na2SO4, filtered and concentrated under reduced pressure. The crude product, Et3N(2.5 equiv.), CS2(3 equiv.) and DMSO were placed into a reaction vessel, then warmed to 100 oC and irradated by 40 W of power for 2h, when the reaction was completed, water were added and the resulting mixture extracted with EtOAc, and dried over Na2SO4, and concerntrated, then purified by a silica gel chromatographic column to afford 5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | Stage #1: C26H30N2O2 With hydrogenchloride In water for 2h; Reflux; Stage #2: With sodium carbonate In methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With magnesium In methanol for 0.833333h; Sonication; | |
70% | With magnesium In methanol for 0.833333h; Sonication; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.75h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
981 mg | With triethylamine In dichloromethane at 0 - 23℃; for 15h; Inert atmosphere; Sealed tube; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: 5-bromopyrimidine-2-carbonitrile With sodium methylate In methanol for 48h; Stage #2: (1S)-1-phenylethylene-1,2-diamine In methanol; dichloromethane at 50℃; for 8h; | 1 General procedure C and preparation of compound 14 5-bromopyrimidine-2-carbonitrile (2.2g, 12 mmol) was dissolved in 25 mL MeOH, and NaOMe added in a single portion (0.064 g, 1.2 mmol). The mixture was stirred for 48 h and then concentrated to give a crude residue, which was then diluted with 30 mL DCM. To this solution was added (S)-1-phenylethane-1,2-diamine (1 g, 7.35 mmol) and mixture was then heated to 50 °C for 8 h. The solution was then concentrated onto silica gel and purified via silica gel chromatography using a 20-80% gradient of ethyl acetate in hexanes to give compound 14 as a brown solid (2.1 g, 6.47 mmol, 88% yield). LCMS m/z = 304.1 [M+H]+. |
Tags: 62779-70-8 synthesis path| 62779-70-8 SDS| 62779-70-8 COA| 62779-70-8 purity| 62779-70-8 application| 62779-70-8 NMR| 62779-70-8 COA| 62779-70-8 structure
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Code | Phrase |
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P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
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H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
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H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
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Health hazards | |
Code | Phrase |
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H305 | May be harmful if swallowed and enters airways |
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H311 | Toxic in contact with skin |
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H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
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H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
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H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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