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CAS No. : | 4838-00-0 | MDL No. : | MFCD00234418 |
Formula : | C8H8N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OAZHXZJUWHKFMP-UHFFFAOYSA-N |
M.W : | 132.16 | Pubchem ID : | 138364 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.99 |
TPSA : | 17.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.74 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 1.49 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.54 |
Solubility : | 0.38 mg/ml ; 0.00288 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.93 |
Solubility : | 1.56 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 0.483 mg/ml ; 0.00366 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
General procedure: To a solution of indazol (1 mmol) in dry THF (5 mL) in a 50 mL flask were added NaH (1.2 mmol) at 0 C. The suspension was stirred for 1h at the same temperature,and then a solution of benzyl bromide (1.5 mmol) in THF (3 mL) was added. After being stirred at room temperature for overnight, 20mL of water was added to quenchthe reaction. The aqueous phase was extracted by AcOEt (2×20 mL) and the combined organic phases were washed with brine and dried over anhydrous Na2SO4 andevaporated in vacuum. The desired products were isolated by silica gel columnchromatography. 1-Substituted-1H-indazole 2 is always eluted faster from the columnthan 2-substituted-2H-indazole 2?. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 70 - 110℃; | General procedure: To a reaction tube were added above alkylated indazole (1 mmol) and alkylating reagent (2 mmol). The mixture was stirred at 70-110C for overnight. After been cooled to room temperature, hexane was added and theresulting solid was washed with hexane for several times to give the product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28% | With caesium carbonate;bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 100℃; | 8-(l-ethyl-propyl)-3-iodo-2,6-dimethyl-imidazo[l,2-b]pyridazine (300 mg, 0.87 mmol), <strong>[4838-00-0]2-methyl-2H-indazole</strong> (ref. J. Org. Chem. 2003, 68, 4093-4095, 230 mg, 1.76 mmol) and cesium carbonate (570 mg, 1.75 mmol) stirred in DMF (5 ml) and degassed by bubbling a stream of nitrogen through the mixture. PdCl2(PPh3)2 added and the mixture heated to 1000C overnight. The mixture is added to water and extracted twice with ether. The combined organic extracts are washed with brine, dried over Na2SO4 , filtered and concentrated. The crude product is purified by chromatography using a hexane-ethyl acetate gradient (100% hexane to 50% ethyl acetate in hexane) to give the title compound (85 mg, 28% yield). EPO <DP n="114"/>ES-MS (m/z): calc'd for C21H25N5: 347.5; found 348.2 (M+H)+1H NMR (400 mHz, CDCl3): delta 7.81 (d, IH), 7.45 (d, IH), 7.29 (t, IH), 7.17 (t, IH), 6.80 (bs, IH), 4.15 (s, 3H), 3.42 (s, IH), 3.33 (m, IH), 2.50 (s, 6H), 2.45 (s, 3H), 1.90 (m, 4H), 0.95 (t, 6H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With copper(l) iodide; 1,10-Phenanthroline; lithium tert-butoxide; In N,N-dimethyl-formamide; at 110℃; for 15h;Inert atmosphere; | General procedure: A 10-mL glass vessel equipped with J. Young O-ring tap containing a magnetic stirring bar was flame-dried under vacuum and filled with argon after cooling to room temperature. To this tube were added 2-substituted 2H-indazole (1: 0.40 mmol), CuI (7.6 mg, 0.04 mmol), 1,10-phenanthroline (7.2 mg, 0.04 mmol), LiOt-Bu (64 mg, 0.80 mmol), and haloarene (2: 0.80 mmol), followed by DMF (0.5 mL) under a stream of argon. The tube was sealed with O-ring tap, and then heated at 110 C for 15 h in an eight-well reaction block with stirring. After cooling the reaction mixture to room temperature, the mixture was passed through a short pad of Celite (EtOAc). The filtrate was concentrated and the residue was subjected to preparative HPLC (acetonitrile/water as an eluent) to afford the arylated product 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: Preparation of 2-methyl-6-nitro-2H-indazole (5d). To a stirred mixture of 6-nitro-1H-indazole (1.0 g, 0.0061 mmol) in dichloromethane (25.0 mL) was added trifluoromethanesulfonic acid (0.54 mL, 0.0061 mmol), stirred for 5-10 min at 25-35 C. To this mixture was added methyl 2,2,2,-trichlroacetimidate (2.69 g, 0.015 mmol) at room temperature. The reaction mixture was stirred at room temperature for 16-18 h under N2. After reaction completion, chilled saturated NaHCO3 solution was added. The aqueous and organic phases were separated. Aqueous phase was extracted with dichloromethane 10 mL. Combined organic layers were washed with DM water (2 × 10 mL). Organic layer was dried over anhydrous Na2SO4, filtered, and evaporated completely under vacuum to obtain 2-methyl-6-nitro-2H-indazole (1.03 g, 95.0%) as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With pyridine; tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 120℃; for 24h; | (1) 2-Methyl-2H-indazole (33 mg, 0.25 mmol), Thianaphthene (101 mg, 0.75 mmol), Tetrakis(triphenylphosphine)palladium (15 mg, 0.0125 mmol), pyridine (20 mg, 0.25 mmol), and 1,4-dioxane (0.5 mL) were added in a reaction tube, stirred under the conditions of anhydrous anaerobic and heated to 120 C, reacted for 24 hours; [0042] After the reaction is completed, the reaction tube was cooled to room temperature, the reaction system was diluted with 10 mL of dichloromethane, and then filtered through celite and washed with 10~20mL of dichloromethane , filtrates were combined, and the solvent was removed under reduced pressure, the residue was separated and purified by silica gel column chromatography (Dichloromethane / petroleum ether / ethyl acetate = 2: 7: 1, v / v / v), dried under vacuum to give 44 mg of 3-(Thianaphthenyl) <strong>[4838-00-0]2-methyl-2H-indazole</strong> as a white solid, yield 67% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: reaction vial (8 ml) was charged with benzoazine (0.10 mmol, 1.0 equiv.), template-MeCN (0.10 mmol, 1.0 equiv.) and 0.2 ml dichloromethane. The mixture was stirred for 5 min at room temperature, and then concentrated in vacuo. Pd(OAc)2 (2.2 mg,10 mumol, 10 mol%), Ac-Gly-OH (2.3 mg, 20 mumol, 20 mol%), aryl iodide (0.3 mmol,3 equiv.), AgOAc (50 mg, 0.30 mmol, 3.0 equiv.), Ag2CO3 (27.6 mg, 0.1 mmol,1.0 equiv.), NBE-CO2Me (22.8 mg, 0.15 mmol, 1.5 equiv.) and HFIP (1.5 ml) were added. The reaction vial was sealed and allowed to stir at 80 C for 18 h. The reaction mixture was cooled to room temperature. Then a solution of DMAP (36.7 mg, 0.3 mmol, 3 equiv.) in toluene (1.5 ml) was added. The mixture was stirred at 80 C for 15 min. The reaction mixture was cooled to room temperatureand diluted with EtOAc. The mixture was filtered through a short pad of celite and eluted with EtOAc (2 × 2 ml). The filtrate was evaporated under reduced pressure. (If the product release was not complete, a solution of DMAP (18.4 mg,0.15 mmol, 1.5 equiv.) in toluene (1.5 ml) was added; the solution was then stirredat 80 C for 15 min and then concentrated.) Purification by preparative thin-layer chromatography afforded the title compound |
Tags: 4838-00-0 synthesis path| 4838-00-0 SDS| 4838-00-0 COA| 4838-00-0 purity| 4838-00-0 application| 4838-00-0 NMR| 4838-00-0 COA| 4838-00-0 structure
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H362 | May cause harm to breast-fed children |
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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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