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CAS No. : | 1280210-79-8 | MDL No. : | MFCD22565651 |
Formula : | C10H15N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBUNCTVDGYIKAP-UHFFFAOYSA-N |
M.W : | 209.25 | Pubchem ID : | 7147072 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.96 |
TPSA : | 58.22 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.21 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 0.51 |
Log Po/w (WLOGP) : | 0.98 |
Log Po/w (MLOGP) : | 0.6 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.51 |
Solubility : | 6.51 mg/ml ; 0.0311 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.3 |
Solubility : | 10.4 mg/ml ; 0.0498 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.96 mg/ml ; 0.00935 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
44% | Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5 h; Stage #2: at 20 - 30℃; for 1 h; |
Intermediate 2 (3.5 g, 16.7 mmol) was dissolved in tetrahydrofuran (35 ml), and sodium hydride (1.0 g, 60percent, 25.4 mmol) was added at 0°C, followed by reaction for 30 min. Methylsulfonyl chloride (2.9 g, 25.4 mmol) was added, followed by reaction for 1 hour. The reaction was quenched by addition of water (10 ml) to the reaction solution, which was extracted with ethyl acetate (50 ml*2). The organic layers were combined, dried over anhydrous sodium sulfate, concentrated, and purified by silica gel column chromatography (petroleum ether/ethyl acetate (v/v) = 1:1), to obtain a white solid 3a (2.1 g, yield 44percent). |
44% | Stage #1: With sodium hydride In tetrahydrofuran at 0℃; for 0.5 h; Stage #2: for 1 h; |
Intermediate 2(3.5g, 16.7mmol) dissolved in tetrahydrofuran (35 ml) in, 0 °C adding of sodium hydride (1.0g, 25.4mmol, 60percent), 30 minutes reaction, adding methyl sulfonyl chloride (2.9g, 25.4mmol) reaction 1 hour. Adding water to the reaction solution (10 ml) in the quenching of the reaction, ethyl acetate (50mL × 2) extraction, the combined organic layer, anhydrous sodium sulfate drying, concentration, silica gel column chromatography for purification (petroleum ether/ethyl acetate (v/v)=1:1), to obtain white solid3a(2.1g, yield 44percent). |
44% | Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5 h; Stage #2: for 1 h; |
2D (3.5 g, 16.7 mmol) was dissolved in tetrahydrofuran (35 mL)Cooled to 0 ° C,60percent sodium hydride (1.0 g, 25.4 mmol) was added,After reaction for 30 minutes, methylsulfonyl chloride (2.9 g, 25.4 mmol) was added and reacted for 1 hour.The reaction mixture was quenched with water (10 mL) and extracted with ethyl acetate (50 mL x 2). The organic layers were combined and the organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by silica gel column chromatography (petroleum ether / Ethyl acetate (v / v) = 1: 1) to give 2E as a white solid (2.1 g, yield 44percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With hydrazine hydrate In ethanol at 20℃; for 5 h; | A solution of tert-butyl 3-[(dimethylamino)methylidene]-4-oxopyrrohdine-1-carboxylate ( 1 g, 4.16 mmol, 1.00 equiv) and hydrazine hydrate (340 mg, 6.79 rnrnol, 1 ,63 equiv) in ethanol (10 mL) was stirred for 5 h at rt. The resulting mixture was concentrated under vacuum and the residue was purified on a silica gel column eluted with ethyl acetate/petroleum ether (1 :5 to 1 2) to give 250 mg (29percent) of tert-butyl 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate as a yellow sol id LC/MS (Method C, ESI ): RT = 1.30 min, m/z - 210.0 [M+H] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20 g | Stage #1: With hydrogenchloride In methanol; water at 20℃; for 6 h; Stage #2: With ammonia In methanol; water Stage #3: at 20℃; for 0.5 h; |
(0090) 37.2g white solid obtained from the last step was dissolved in methanol, 5N hydrochloric acid was added, stirred at room temperature for 6h, ammonia methanol solution (2N) was added after concentration, the pH was adjusted to a slightly alkaline state, 200mL dichloromethane was added, 40mL triethylamine was added, dichloromethane solution (40mL) of 64g di-tert-butyl dicarbonate was added drop by drop at room temperature, after the reaction was carried out for half an hour, the solution was concentrated to dry under vacuum, then subjected to column chromatography (methanol: aqueous ammonia: ethyl acetate=135:15:350) to obtain 20g white solid. 1H NMR(400MHz, CDCl3) δ 8.03(brs, 1H), 7.34(d, J=12.8Hz, 1H), 4.50(t, J=16.6Hz. 4H), 1.53(s, 9H). |
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