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[ CAS No. 20191-74-6 ] {[proInfo.proName]}

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Chemical Structure| 20191-74-6
Chemical Structure| 20191-74-6
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Product Details of [ 20191-74-6 ]

CAS No. :20191-74-6 MDL No. :MFCD00034056
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MMZWMCKTKJKIMC-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :4155478
Synonyms :

Calculated chemistry of [ 20191-74-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 71.84 ?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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : -0.27
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.461 mg/ml ; 0.00277 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0594 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.04 mg/ml ; 0.00627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 20191-74-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20191-74-6 ]

* 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 [ 20191-74-6 ]

[ 20191-74-6 ] Synthesis Path-Downstream   1~4

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YieldReaction ConditionsOperation in experiment
52% Step3. A solution of sulfuric acid (98percent, 39 g, 390.00 mmol) in water (160 mL) was added to <strong>[20191-74-6]2-ethyl-5-nitrobenzenamine</strong> (12.9 g, 69.94 mmol, prepared as described in Step 2 above). The mixture was cooled to 0-5 0C, and a solution of sodium nitrite (5.63 g, 81.59 mmol) in water (20 mL) was then added. The resulting solution was maintained for 30 min at 0-5 0C. Sulfuric acid (65percent, 600 g, 3.98 mol) was then added, and the temperature was maintained at reflux for 1 hr. The reaction mixture was cooled in a bath of iced water, and the product was extracted with ethyl acetate. The organic layers were combined and washed with aqueous saturated sodium bicarbonate and brine (200 mL). The solution was dried (anhydrous MgSO-i), filtered, and concentrated. The residue was purified by eluting through a column with a 1 :10 (v/v) ethyl acetate/petroleum ether solvent system to afford 7.65 g (52 percent yield) of 2-ethyl-5-nitrophenol as a red solid.
With sulfuric acid; water; sodium nitrite; at 0 - 5℃; for 1.5h;Heating / reflux; Step 3; A solution of sulfuric acid (98percent, 39 g, 390.00 mmol) in water (160 mL) was added to <strong>[20191-74-6]2-ethyl-5-nitrobenzenamine</strong> (12.9 g, 69.94 mmol, prepared as described in Step 2 <n="55"/>above). The mixture was cooled to 0-5 0C5 and a solution of sodium nitrite (5.63 g, 81.59 mmol) in water (20 mL) was then added. The resulting solution was maintained for 30 minutes at 0-5 0C. Sulfuric acid (65percent, 600 g, 3.98 mol) was then added, and the temperature was maintained at reflux for 1 hr. The reaction mixture was cooled in a bath of iced water, and the product was extracted with ethyl acetate. The organic layers were combined and washed with aqueous saturated sodium bicarbonate and brine. The solution was dried (MgSO-j), filtered and concentrated. The residue was purified by eluting through a column with a 1 : 10 ethyl acetate/petroleum ether solvent system to afford 7.65 g of 2-ethyl-5-nitrophenol as a red solid.
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  • 4
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YieldReaction ConditionsOperation in experiment
80.1% With sulfuric acid; nitric acid; at 0 - 20℃; for 0.5h; 2-ethylaniline (24.2 g, 0.2 mol) was added to concentrated sulfuric acid (100 ml).Cooled to below 0 ° C,Fuming nitric acid (18.6 g, 0.3 mol) was slowly added dropwise,The mixture was stirred at room temperature for 30 min.The reaction solution was poured into ice water (1000 ml)Slowly add 50percent sodium hydroxide solution to adjust the pH to about 8.filter,The cake was recrystallized from petroleum ether,Yielding yellow needle-shaped solid 2 (26.6 g, 80.1percent),
75.3% With sulfuric acid; nitric acid; at 0 - 5℃; for 0.5h; 2- Ethyl aniline (12.1g, 0.1mol) was dissolved in concentrated sulfuricacid (50mL), cooled to 0-5 ° C, and slowly added dropwise fuming nitric acid (9.3g,0.15mol), Bi drops, heat stirring 30min. The reaction solution was poured intoice-water (a 500 mL), and solid sodium hydroxide was added slowly under cooling was adjusted to pH7 -, a solidprecipitated. After filtration cake was dried and recrystallized fromcyclohexane to give yellow crystals 12.5g, yield 75.3percent
17% 2-ethylaniline (12. Ig, 99.8mmol, 1 equiv) was dissolved in concentrated sulphuric acid (50ml) and cooled down to O0C. Fuming nitric acid (9.3g, 147.6mmol, 1.5 equiv) was then added slowly keeping the temperature below 5°C. The reaction was left warm up to room temperature and stirred overnight. The reaction mixture was poured onto ice- water (250ml) and neutralised with sodium hydroxide 6M. The solid was filtered off and dried in an oven to remove as much water as possible. The red solid was then taken up in petrol (250ml x 4) and decanted over filter paper to crystallise out the desired compound as yellow solid. (2.7g, 17percent). IH NMR spectra were recorded at ambient temperature using a Bruker Advance DRX (400MHz) spectrometer, both with a triple resonance 5mm probe. Chemical shifts are expressed in ppm relative to tetramethylsilane.1H NMR (CDCl3, 400MHz) delta= 7.51 (d, J = 8Hz, IH), 7.43 (s, IH), 7.10 (d, J = 8Hz, IH), 3.7 (br s, 2H), 2.5 (q, J = 7Hz, 2H), 1.21 (t, J = 7Hz, 3H).
Example 2 1-(4-(4-(4-(3-methyl-1H-indazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone and N4-(3-methyl-1H-indazol-6-yl)-N2-(4-(piperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine To a solution of 2-ethylaniline (12.1 g, 0.1 mol) in conc. H2SO4 (50 mL) at 0° C. was added fuming HNO3 (9.3 g) drop wise. After stirring at ambient temperature for 30 min, the mixture was poured into ice-water, and 2 N NaOH was added to neutralize the excess acid. The resulting reddish-brown solid was collected by filtration and washed with petroleum ether to give 2-ethyl-5-nitroaniline as crude product (9 g).
With sulfuric acid; potassium nitrate; 5-Amino-2-chlorophenol1 2d was synthesized from 2-amino-5-nitrophenol 5 in two steps: 1) formation of the diazonium salt with NaNO2 and reaction with CuCl to give the corresponding 2-chloro-5-nitrophenol 6 in 68percent yield and 2) careful reduction of the nitro group with H2 (1 atm) in presence of Adam's catalyst to give the final amine derivative in 57percent yield (Scheme 2).5-Amino-2-ethyl/n-prorhoyl/z-propylphenol 2e-g was synthesized in four steps from the corresponding 2-emyl/rc-propyl/z-propylamline 7e-g. The first step was nitration with potassium nitrate in presence of sulfuric acid to give exclusively the corresponding 5-nitro-2- alkylaniline2 8e-g; reaction with NaNO2, followed by reaction with H2O at 8O0C for 2h gave the corresponding 5-nitro-2-alkylphenol derivatives3 9e-g and finally, hydrogenation of the nitro group gave the corresponding amine derivatives 2e-g (Scheme X). 2-Amine-4-hydroxybenzonitrile4 2h was obtained from 2-methoxy-4-nitrobenzonitrile 10 by hydrolisis of the methyl ether with LiCl and posterior, reduction of the nitro group with SnCl2.2H2O in presence of 6N HCl (Scheme 2).

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