[ CAS No. 104126-70-7 ] {[proInfo.proName]}

Name: 104126-70-7|Ethyl 2-(4-amino-3-nitrophenyl)acetate|98%
Brand: Ambeed
SKU: A243282
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3d Animation Molecule Structure of 104126-70-7

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Quality Control of [ 104126-70-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 104126-70-7 ]

SDS Specification

Alternatived Products of [ 104126-70-7 ]

Product Details of [ 104126-70-7 ]

CAS No. :	104126-70-7	MDL No. :	MFCD16620936
Formula :	C₁₀H₁₂N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQXMYFFEVKIQHU-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	23450314
Synonyms :

Calculated chemistry of [ 104126-70-7 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.34
TPSA :	98.14 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.13 mg/ml ; 0.00502 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0779 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.09 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Safety of [ 104126-70-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 104126-70-7 ]

* 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 [ 104126-70-7 ]

[ 104126-70-7 ] Synthesis Path-Downstream 1~22

1
[ 64-17-5 ]
[ 116435-82-6 ]
[ 104126-70-7 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 2837,2842

2
[ 104126-70-7 ]
[ 141-43-5 ]
(4-amino-3-nitro-phenyl)-acetic acid-(2-hydroxy-ethylamide) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 2837,2842

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In methanol; at 20℃; for 18h;	General procedure: N-(2-nitro-4-phenoxy-phenyl)acetamide (0.67 g, 2.33 mmol) prepared in Step B was dissolved in methanol (5 mL), 6.0N sodium hydroxide (1.5 mL) was added thereto, and the mixture was stirred for 18 h at room temperature. After completion of the reaction, 6.0N aqueous hydrochloric acid solution (1.3 mL) and ammonium chloride solution (100 mL) were added thereto. The reaction mixture was extracted with ethyl acetate, dried over magnesium sulfate, and recrystallized from dichloromethane and hexane to give the title compound (521 mg, 2.12 mmol).

4
[ 5438-70-0 ]
[ 104126-70-7 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; In acetic acid; at 100℃; for 4h;	To a solution of 4- (aminophenyl) acetic acid ethyl ester (538 mg, 3.0 mmole) in acetic acid (20 mL) was added nitric acid (90%, 420 mg, 6 mmole). The reaction mixture was stirred at 100 C for 4 h. The reaction was cooled to rt. Acetic acid was partially removed under vacuum. The residue was diluted with EtOAc. The pH of the solution was adjusted to 8-9 with 10% NaOH. It was washed with water and brine, dried over Na2S04, filtered and evaporated. The crude product was isolated by silica gel chromatography to give 128 mg (20% yield) of a bright yellow solid. It was taken into the next step without further purification.

Reference： [1]Patent: WO2005/123050,2005,A2 .Location in patent: Page/Page column 128

5
[ 104126-70-7 ]
ethyl 2-(3,4-diaminophenyl)acetate hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
86%		To a suspension of 10% palladium on carbon (15 mg) in 2 mL of MeOH was added a solution of the product from Example 45 Part A (128 mg) in MeOH (8 mL). The reaction mixture was stirred under one atmosphere of hydrogen at rt for 4 h. The catalyst was filtered. To the filtrate was added 1 N HCl (0.1 mL) and the solvent was evaporated to dryness to yield 130 mg the crude product as the HCl salt (86% yield). MS 195.2 (M+H)+.

Reference： [1]Patent: WO2005/123050,2005,A2 .Location in patent: Page/Page column 128

6
[ 104126-70-7 ]
[ 219519-06-9 ]

Yield	Reaction Conditions	Operation in experiment
98%		A N-(3-cyanobenzoyl)-<strong>[104126-70-7]4-(ethoxycarbonylmethyl)-2-nitroaniline</strong> Using a procedure similar to Example 1B except starting with <strong>[104126-70-7]4-(ethoxycarbonylmethyl)-2-nitroaniline</strong>, the title compound was obtained as a solid (98%); IR(CHCl3): 1340, 1516, 1694, 1733 cm-1; NMR(300 MHz, CDCl3): 1.28 (t, 3H, J=7.2 Hz); 3.70(s, 2H); 4.19 (q, 2H, J=7.2 Hz); 7.69 (m, 2H); 7.89 (d, 1H, J=8.1 Hz); 8.18 (d, 1H, J=7.8 Hz); 8.24 (s, 1H); 8.30(s, 1H); 8.92 (d, 1H, J=9.3 Hz); MS(FD): 353. Analysis for C18H15N3O5: Calculated: C, 61.19; H, 4.33; N, 11.80. Found: C, 61.28; H, 4.35; N, 11.79.

Reference： [1]Patent: US6417200,2002,B1

7
[ 123-75-1 ]
[ 104142-49-6 ]
[ 104126-70-7 ]
[ 104125-49-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In methanol; ethanol; water;	EXAMPLE 1 A solution of <strong>[104126-70-7]ethyl 4-amino-3-nitrophenylacetate</strong> (30 g) and pyrrolidine (150 ml) in ethanol (750 ml) was heated under reflux for 72 hours. Further portions of pyrrolidine (75 and 30 ml) were added after 24 and 48 hours respectively. On cooling 2-nitro-4-pyrrolidin-1-ylcarbonylmethylaniline (m.p. 157-159 C.) was deposited as orange plates. A mixture of sodium dithionite (245 g) and sodium carbonate (196 g) in water (1129 ml) and methanol (1029 ml) was stirred and 2-nitro-4-pyrrolidin-1-ylcarbonylmethylaniline (30.5 g) was added over a period of five minutes. A further portion of water (1468 ml) was added and the solution was heated under reflux for 65 minutes. The volume was reduced in vacuo in several stages with any solid material removed by filtration between each stage. Any solid so removed was washed with methanol and the washings combined with the final filtrate. The resulting solution was evaporated to dryness and the residue dried by azeotropic distillation with toluene and then ethanol. The dried residue was extracted with boiling ethanol and the solution filtered to give a solution which yielded 4-pyrrolidin-1-ylcarbonylmethyl-o-phenylenediamine (m.p. 105-108 C.) on evaporation.

Reference： [1]Patent: US4767769,1988,A

8
[ 104126-70-7 ]
4-methylcarbamoylmethyl-2-nitroaniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With methylamine; In ethanol;	EXAMPLE 8 A mixture of <strong>[104126-70-7]ethyl 4-amino-3-nitrophenylacetate</strong> (22.4 g) and a 33% (w/v) solution (124 ml) of methylamine in ethanol was stirred at room temperature for 24 hours during which time 4-methylcarbamoylmethyl-2-nitroaniline (m.p. 165-169 C.) separated from solution.
	With methylamine; In ethanol;	EXAMPLE 9 A solution of <strong>[104126-70-7]ethyl 4-amino-3-nitrophenylacetate</strong> (25 g) in a 33% (w/v) solution (500 ml) of methylamine in ethanol was heated in an autoclave for 61/2 hours at 150 C. at a pressure of 20-25 atmospheres. After cooling, the volume of the mixture was reduced by evaporation until crystallisation of 4-methylcarbamoylmethyl-2-nitroaniline (m.p. 165-169 C.) occurred.

Reference： [1]Patent: US4767769,1988,A
[2]Patent: US4767769,1988,A

9
[ 4845-50-5 ]
[ 104126-70-7 ]
[ 473895-87-3 ]