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[ CAS No. 4498-72-0 ] {[proInfo.proName]}

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Chemical Structure| 4498-72-0
Chemical Structure| 4498-72-0
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Quality Control of [ 4498-72-0 ]

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Product Details of [ 4498-72-0 ]

CAS No. :4498-72-0 MDL No. :MFCD08234921
Formula : C9H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :BJEQUPDOOXOTLG-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :15684169
Synonyms :

Calculated chemistry of [ 4498-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.29
TPSA : 45.75 ?2

Pharmacokinetics

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.782 mg/ml ; 0.00488 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.16 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0932 mg/ml ; 0.000582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 4498-72-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4498-72-0 ]

* 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.

  • Downstream synthetic route of [ 4498-72-0 ]

[ 4498-72-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 917-64-6 ]
  • [ 50264-88-5 ]
  • [ 4498-72-0 ]
  • 2
  • [ 108-24-7 ]
  • [ 4498-72-0 ]
  • 1,1'-(1H-indazole-1,3-diyl)diethanone [ No CAS ]
  • 3
  • [ 4498-72-0 ]
  • [ 98952-79-5 ]
  • 4
  • [ 40598-94-5 ]
  • [ 75-36-5 ]
  • [ 4498-72-0 ]
  • 6
  • [ 90563-52-3 ]
  • isoamyl nitrite [ No CAS ]
  • [ 3484-07-9 ]
  • [ 4498-72-0 ]
  • 7
  • [ 351457-12-0 ]
  • [ 75-16-1 ]
  • [ 4498-72-0 ]
YieldReaction ConditionsOperation in experiment
82.3% In tetrahydrofuran; at 0 - 20℃; for 12h; To a solution of N-methoxy-N-methyl- 1 H-indazole-3 -carboxamide (950mg, 4.63mmol, 1 .Oeq.) in dry THF, the mixture was cooled down to 0°C. Methylmagnesium bromide (7.7m1, 23.l7mmol, 5.Oeq.) was added dropwise to the mixture at 0°C. The resulting mixture was stirred at r.t. for 12 h. Sat. NH4C1 solution (5m1) was added to the mixture. The solvent of the mixture was removed under vacuum, and the resulting residue was purified by column chromatography EAJPE = 1/2) to provide 1-(1H-indazol-3- yl)ethanone (610 mg, 82.3 percent yield) as yellow solid.
44% In tetrahydrofuran; diethyl ether; at 0 - 23℃; for 18h; To a stirred solution of compound C (700 mg, 3.4 mmol, 1 eq) in dry THF (40 mL) was added methyl magnesium bromide (1 M in diethyl ether, 11 mL, 10.2 mmol, , 3 eq) drop wise at 0 °C and the resulting mixture was stirred for 18 h at 23 °C. The reaction mixture was quenched with saturated aq. NH4CI solution and the organic components were extracted with ethyl acetate (100 ml). Ethyl acetate layer was concentrated in vacuo and the crude material was purified by flash chromatography (Combiflash) using 100-200 mesh silica gel eluting with 40percent ethyl acetate/ hexane to obtain the compound D (250 mg, 44percent) as colorless sticky material. (0287) [0277] FontWeight="Bold" FontSize="10" H NMR (400 MHz, OMSO-d6) delta 13.82 (s, 1 H), 8.17 (d, / = 8 Hz, 1 H), 7.66 (d, J = 8 Hz, 1 H), 7.47-7.43 (m, 1 H), 7.31 (t, J = 8 Hz, 1 H), 2.63 (s, 3 H); (0288) [0278] LCMS: m z = 161.1 [M+H], RT = 2.94 minutes; (Program Rl, Column W).
7.3 1-(1H-Indazol-3-yl)ethanoneIn a round-bottomed flask, 2.4 g of <strong>[351457-12-0]N-methoxy-N-methyl-1H-indazole-3-carboxamide</strong> are placed in 140 ml of tetrahydrofuran at 0° C. and under argon. 19 ml of methylmagnesium bromide (3M in ethyl ether) are added dropwise. The mixture is stirred for one hour at 0° C. and 20 h at ambient temperature. It is cooled to 0° C. and 80 ml of water and 40 ml of a saturated solution of ammonium chloride are added. The mixture is extracted with 40 ml of ethyl acetate. The organic phase is washed with 40 ml of a saturated solution of sodium chloride, dried over magnesium sulphate and then concentrated under reduced pressure. The residue is purified by silica gel chromatography, elution being carried out with a heptane/ethyl acetate mixture. 1.6 g of compound are obtained.1H NMR (DMSO-d6, delta in ppm): 2.65 (s, 3H); 7.35 (m, 1H); 7.55 (m, 1H); 7.7 (d, 1H); 8.2 (d, 1H); 13.9 (s, 1H). M+H=161.
0.32 g In tetrahydrofuran; at -78 - 20℃; for 7h; Following a prenominal variation in the reported procedure refPreviewPlaceHolder[26], isobutyl chloroformate (0.79 g, 5.88 mmol) and N-methylmorpholine (0.59 g, 5.88 mmol) were added to a solution of 1H-indazole-3-carboxylic acid (0.6 g, 3.70 mmol) in anhydrous THF (15 mL) under nitrogen atmosphere at -20 °C, and the mixture was stirred for 4 h. To this mixture was added N,O-dimethylhydroxylamine hydrochloride (0.54 g, 5.55 mmol) suspended in 5 mL triethylamine. The reaction was then stirred at room temperature for 6 h, concentrated under vacuum and suspended in 20 mL n-hexane. The white precipitates (Winreb amide) formed were filtered off, dried and immediately transferred to a three neck flask containing 10 mL anhydrous THF cooled to -78 °C. To this was added methyl magnesium bromide (12percent in THF) (19 mL, 18.5 mmol). The reaction was allowed to stir at -78 °C for 2 h and then at room temperature for 5 h. The completion of the reaction was monitored by TLC. The reaction was quenched by slow addition of saturated aqueous solution of ammonium chloride followed by extraction with ethyl acetate (3 .x. 20 mL). The combined organic layer was dried over magnesium sulfate and concentrated under vacuum. The resulting viscous mass was purified by column chromatography using hexane: ethyl acetate (85:15) solvent system to obtain desired acetyl derivative (0.32 g, 55percent); m.p. 182-185 °C (Lit. m.p. 184-186 °C) refPreviewPlaceHolder[26]; Rf = 0.71 (n-hexane:EtOAc 70:30); 1H NMR (400 MHz; CDCl3; TMS) delta 13.85 (s, 1H), 8.18 (d, J = 7.2 Hz, 1H), 7.67 (d, J = 7.2 Hz, 1H), 7.46 (t, J = 7.3 Hz, 1H), 7.32 (t, J = 7.3 Hz, 1H), 2.65 (s, 3H).

  • 8
  • [ 887577-66-4 ]
  • [ 4498-72-0 ]
  • 10
  • [ 25408-61-1 ]
  • [ 4498-72-0 ]
  • (E)-3-(dimethylamino)-1-(1H-3-indazolyl)-2-propen-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; for 9h;Heating / reflux; A total of 5.0 g of 1H-indazole as a starting material was subjected to bromination and tert-butoxycarbonylation by the procedures of Production Examples I-26-a and I-26-b, was acetylated at the 3-position by the procedure of Production Example I-29-a, to give 2.5 g of tert-butyl 3-acetyl-1H-1-indazolecarboxylate. A total of 1.5 g of this product was treated with 5 N hydrochloric acid by the procedure of Production Example I-25-b and thereby yielded 860 mg of 1-(1H-3-indazolyl)ethanone. A solution of 240 mg of this product and 0.4 ml of N,N-dimethylformamide dimethylacetal in 5 ml toluene was heated under reflux for 9 hours. The solvent was evaporated, and the residue was purified and separated by silica gel column chromatography (ethyl acetate:hexane = 2:1), to give 88 mg of the title compound as a colorless powder.1H-NMR(400MHz, DMSO-d6) d 2.88 (3H, bs), 3.13 (3H, bs), 6.08 (1H, d, J = 13.1 Hz), 7.19 (1H, t, J = 7.6 Hz), 7.36 (1H, t, J = 7.6 Hz), 7.56 (1H, d, J = 7.6 Hz), 7.72 (1H, d, J = 13.1 Hz), 8.26 (1H, d, J = 7.6 Hz), 13.37 (1H, s)
  • 11
  • [ 4498-72-0 ]
  • [ 358780-18-4 ]
YieldReaction ConditionsOperation in experiment
With bromine; In 1,4-dioxane; d) <strong>[4498-72-0]1-(1H-indazol-3-yl)ethanone</strong> (0.01 mol) was stirred in 1,4-dioxane (100 ml), at room temperature. A solution of Br2 (0.01 mol) in 1,4-dioxane (20 ml) was added dropwise and the resulting reaction mixture was stirred overnight at room temperature. The precipitate was filtered off and the filtrate was evaporated. The residue was crystallized from CH3OH, filtered off and dried. Yield: 0.73 g of 2-bromo-<strong>[4498-72-0]1-(1H-indazol-3-yl)ethanone</strong> (interm. 10).
With copper bromide; In ethyl acetate; for 4h;Reflux; 7.4 2-Bromo-<strong>[4498-72-0]1-(1H-indazol-3-yl)ethanone</strong>In a round-bottomed flask, 4.5 g of copper bromide are placed in 180 ml of ethyl acetate and the mixture is refluxed. 1.6 of <strong>[4498-72-0]1-(1H-indazol-3-yl)ethanone</strong> are added. The mixture is stirred for 4 hours at reflux. The resulting mixture is filtered through paper and the filtrate is poured into 150 ml of a 20percent solution of sodium thiosulphate. The mixture is extracted with 60 ml of ethyl acetate. The organic phase is washed with 40 ml of a saturated solution of sodium chloride, dried over magnesium sulphate and then concentrated under reduced pressure. 2.4 g of compound are obtained.1H NMR (DMSO-d6, delta in ppm): 4.95 (s, 2H); from 7.35 to 7.55 (m, 2H); 7.75 (d, 1H); 8.2 (d, 1H); 14.1 (s, 1H). M+H=239.
  • 12
  • [ 1634-04-4 ]
  • [ 4498-72-0 ]
  • [ 243118-03-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N-methyl-acetamide; Chlorodifluoromethane; Petroleum ether; Example (V-1) At 70° C., chlorodifluoromethane is introduced for 3 hours into a mixture of 36.8 g (0.23 mol) of <strong>[4498-72-0]1-(1H-indazol-3-yl)-ethanone</strong> and 38.5 g of potassium carbonate in 400 ml of dimethylformamide. The mixture is then poured into 1.51 of ice-water and the precipitated product is filtered off with suction. The crude product is chromatographed over silica gel using petroleum ether/methyl t-butyl ether (6:1). This gives 27 g (56percent of theory) of 1-(1-difluoromethyl-1H-indazol-3-yl)-ethanone. HPLC: logP=2.67
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