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[ CAS No. 15121-84-3 ] {[proInfo.proName]}

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Chemical Structure| 15121-84-3
Chemical Structure| 15121-84-3
Structure of 15121-84-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15121-84-3 ]

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Product Details of [ 15121-84-3 ]

CAS No. :15121-84-3 MDL No. :MFCD00007192
Formula : C8H9NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SLRIOXRBAPBGEI-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :27054
Synonyms :

Calculated chemistry of [ 15121-84-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
TPSA : 66.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.08 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -2.35
Solubility : 0.748 mg/ml ; 0.00447 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.65 mg/ml ; 0.00989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 15121-84-3 ]

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

Application In Synthesis of [ 15121-84-3 ]

* 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 [ 15121-84-3 ]

[ 15121-84-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 15121-84-3 ]
  • [ 5339-85-5 ]
YieldReaction ConditionsOperation in experiment
100% EXAMPLE 5 The same procedure of Example 1 was repeated, except for increasing the amount of sodium hydroxide to 0.06 g (0.0015 mol). When uptake of hydrogen ceased in 43 minutes, the reaction was complete. The reaction mixture was cooled and allowed to stand. The supernatant liquor was recovered by decantation and analyzed by gas chromatography. As a result, the conversion of 2-(o-nitrophenyl)ethanol was 100percent and the yield of 2-(o-aminophenyl)ethanol was 99.5percent.
100% EXAMPLE 6 The same procedure of Example 5 was repeated, except for using the catalyst spent in Example 5. The reaction was complete in 74 minutes when uptake of hydrogen ceased. As a result of gas chromatography of the reaction mixture, the conversion of 2-(o-nitrophenyl)ethanol was 100percent, and the yield of 2-(o-aminophenyl)ethanol was 99.2percent.
100% As a result, the conversion of 2-(o-nitrophenyl)ethanol was 100percent, and the yield of 2-(o-aminophenyl)ethanol was 98.7percent.
47.0% aluminum nickel; COMPARATIVE EXAMPLE 2 The procedure of Comparative Example 1 was repeated, except for using the Raney nickel catalyst spent in Comparative Example 1. The reaction required 300 minutes for completion. As a result of gas chromatography of the reaction mixture, the conversion of 2-(o-nitrophenyl)ethanol was 47.0percent and the yield of 2-(o-aminophenyl)ethanol was 42.6percent.
00% EXAMPLE 2 The same procedure of Example 1 was repeated, except for increasing the amount of sodium hydroxide to 0.09 g (0.0023 mol). After 20 minutes' reaction, no uptake of hydrogen was observed, and the resulting reaction mixture was analyzed by gas chromatography. As a result, the conversion of 2-(o-nitrophenyl)ethanol was 00percent, and the yield of 2-(o-aminophenyl)ethanol was 98.9percent.
With potassium hydroxide; EXAMPLE 4 The same procedure of Example 1 was repeated, except for replacing sodium hydroxide with 0.09 g (0.0016 mol) of potassium hydroxide. When uptake of hydrogen ceased in 33 minutes, the reaction was stopped. Gas chromatography of the reaction mixture revealed that the conversion of 2-(o-nitrophenyl)ethanol and the yield of 2-(o-aminophenyl)ethanol were 100percent and 98.5percent, respectively.

  • 2
  • [ 15121-84-3 ]
  • [ 98-88-4 ]
  • [ 88057-18-5 ]
  • 3
  • [ 103-45-7 ]
  • [ 100-27-6 ]
  • [ 15121-84-3 ]
  • 4
  • [ 50-00-0 ]
  • [ 88-72-2 ]
  • [ 15121-84-3 ]
YieldReaction ConditionsOperation in experiment
25% With sodium hydroxide; In dimethyl sulfoxide; at 50℃; for 2h; Example54 N- (5- ( (4- (1, 2-dihydropyrrolo [3, 2, 1-hi] indol-5-yl) pyrimidin-2-yl) amino) -2- ( (2- (dimethylamino) ethyl) (methyl) amino) -6-methoxypyridin-3-yl) acrylamide (54) 2- (2-nitrophenyl) ethanol (54a) A mixture of 1-methyl-2-nitrobenzene (48 g, 0.35 mol) , Formaldehyde (10.4 g, 0.35 mol) , 20NaOH (3.6 ml) and DMSO was heated at 50 for 2 h. Then the mixture was cooled to r.t., diluted with water (200 mL) and extracted with Ethyl acetate (300 mL × 3) . The organic layers were combined and washed with water (200 mL × 2) and brine (200 mL) , dried over Na2SO4. The solids were filtered out and the filtrate was concentrated in vacuum. The crude product was purified by column chromatography on silica gel eluting with ethyl acetate/petroleum ether (1:1) to give 2- (2-nitrophenyl) ethanol (54a) as brown oil (14.4 g, 25).
  • 5
  • [ 15121-84-3 ]
  • [ 16793-89-8 ]
YieldReaction ConditionsOperation in experiment
81% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0℃; for 0.75h; 1-(2-bromoethyl)-2-nitrobenzene; Triphenylphosphine (6.60 g, 25.2 mmol) was dissolved in dichloromethane (75 ml). Mixture was cooled to 0° C. 2-Nitrophenethyl alcohol (3.0 ml, 21.36 mmol) was added to the mixture drop-wise. A solution of carbon tetrabromide (8.50 g, 25.6 mmol) in 5 mL dichloromethane was added to the reaction mixture drop-wise. Reaction stirred at 0° C. for 45 minutes. Mixture was concentrated by roto-vap. Residue was treated with 100 mL diethyl ether. Solids were filtered off, washed with diethyl ether and discarded. Filtrate was concentrated. Silica gel chromatography on the residue eluting ethyl acetate-hexanes afforded the title compound as yellow oil in 81percent yield. 1H NMR (300 MHz, CHLOROFORM-D) delta ppm 7.97 (d, J=8.05 Hz, 1 H) 7.49-7.68 (m, 1 H) 7.41 (t, J=7.68 Hz, 2 H) 3.66 (t, J=6.77 Hz, 2 H) 3.43 (t, J=7.14 Hz, 2 H).
With phosphorus tribromide; In water; benzene; (1) Preparation of 2-(2-nitrophenyl)ethyl bromide 2.5 ml of <strong>[15121-84-3]2-(2-nitrophenyl)ethanol</strong> and 5.4 ml of PBr3 were stirred and mixed at 0° C. for 30 minutes to carry out reaction, and the resultant reaction mixture was diluted with 30 ml of benzene and the diluted mixture was then poured into 30 ml of water. The separated organic layer was separated, dried over anhydrous sodium sulfate, and then treated under reduced pressure to distill off the solvent, thereby obtaining 3 g of the crude product of 2-(2-nitrophenyl)ethyl bromide.
With phosphorus tribromide; In water; (1) Preparation of 2-(2-nitrophenyl)ethyl bromide (compound 11): First, 2.5 ml of <strong>[15121-84-3]2-(2-nitrophenyl)ethanol</strong> and 5.4 ml of PBr3 were mixed and stirred at 0° C. for 30 minutes to perform reaction therebetween, and the resulting reaction mixture was diluted with 30 ml of benzene and was then poured into 30 ml of water. Afterward, the separated organic layer was collected, dried over anhydrous sodium sulfate, and then treated under reduced pressure to distill off the solvent therefrom, thereby preparing 3 g of a crude product, 2-(2-nitrophenyl)ethyl bromide (compound 11).
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0℃; Triphenylphosphine (39.2 g, 0.150 mol) and carbon tetrabromide (49.5 g, 0.150 mol) were added sequentially to a solution of 2-(2-hydroxyethyl)-nitrobenzene (25.0 g, 0.150 mol) in methylene chloride (400 mL) at 0OC. The reaction was stirred overnight and quenched with saturated sodium bicarbonate solution. The methylene chloride phase was washed with saturated brine and dried over magnesium sulfate. The crude product was treated with ethyl acetate, and the precipitated triphenylphosphine oxide removed by filtration. Further purification by flash chromatography by (silica gel, 0-10percent ethyl acetate in hexane gradient elution) produced the title compound (27.9 g).
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; 1-(2-Bromoethyl)-2-nitrobenzene; To a solution of 1-(2-hydroxyethyl)-2-nitrobenzene (21 ml, 150 mmol) and triphenylphosphine (39.2 g, 150 mmol) in DCM (400 ml) at 0° C. was add CBr4 (49.5 g, 150 mmol) in portions and the reaction mixture was stirred from 0° C. to RT overnight. The reaction mixture was quenched with sat. aq. Na2CO3, the layers were separated and the organic layer was washed with brine, dried (MgSO4) and evaporated to dryness. The residue was treated with EtOAc and the precipitated Ph3O was filtered and the solvent removed. This was repeated twice more. Purification by column chromatography (0percent to 10percent EtOAc in Hx) gave an oil that solidified on standing.
With carbon tetrabromide; triphenylphosphine; In dichloromethane; INTERMEDIATE 7 3 -f 4-PiperidinyD- 1 ,3 A5-tetrahydro-2H- 1 ,3 -benzodiazapin-2-one hydrochloride Step A. 2-(2-Bromoetfayl)nitrobenzene; Triphenylphosphine (39.2 g, 0.150 mol) and carbon tetrabromide (49.5 g, 0.150 mol) were added sequentially to a solution of 2-(2-hydroxyethyl)-nitrobenzene (25.0 g, 0.150 mol) in methylene chloride (400 mL) at O0C. The reaction was stirred overnight and quenched EPO <DP n="71"/>with saturated sodium bicarbonate solution. The methylene chloride phase was washed with saturated brine and dried over magnesium sulfate. The crude product was treated with ethyl acetate, and the precipitated triphenylphosphine oxide removed by filtration. Further purification by flash chromatography by (silica gel, 0-10percent ethyl acetate in hexane gradient elution) produced the title compound (27.9 g).
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0℃; Triphenylphosphine (39.2 g, 0.150 mol) and carbon tetrabromide (49.5 g, 0.150 mol) were added sequentially to a solution of 2-(2-hydroxyethyl)-nitrobenzene (25.0 g, 0.150 mol) in methylene chloride (400 mL) at O0C. The reaction was stirred overnight and quenched with saturated sodium bicarbonate solution. The methylene chloride phase was washed with saturated brine and dried over magnesium sulfate. The crude product was treated with ethyl acetate, and the precipitated triphenylphosphine oxide removed by filtration. Further purification by flash chromatography by (silica gel, 0-10percent ethyl acetate in hexane gradient elution) produced the title compound (27.9 g).
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0℃; (i) Triphenylphosphine (2.62 g, 10.0 mmol) and carbon tetrabromide (3.32 g, 10.0 mmol) were added sequentially to a solution of 2-(2-hydroxyethyl)-nitrobenzene(1.41 ml, 10.0 mmol) in dichloromethane (50 ml) at O0C. The reaction was stirred overnight and quenched with saturated aqueous sodium bicarbonate. The organic layer was washed with brine, dried over anhydrous magnesium sulphate and concentrated in vacuo. The residue was treated with ethyl acetate, and the precipitated triphenylphosphine oxide removed by filtration. Purified by flash-silica gel column chromatography, eluting with a 0-100percent gradient of ethyl acetate in hexane to yield 2-(2-Bromoethyl)-nitrobenzene (2.30 g).

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