[ CAS No. 273920-24-4 ]

Name: Methyl 3-amino-3-(4-nitrophenyl)propanoate
Brand: Ambeed
SKU: A148726
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Quality Control of [ 273920-24-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 273920-24-4 ]

SDS

Product Details of [ 273920-24-4 ]

CAS No. :	273920-24-4	MDL No. :	MFCD18907619
Formula :	C₁₀H₁₂N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	224.21	Pubchem ID :	22293963
Synonyms :

Computed Properties of [ 273920-24-4 ]

TPSA :Topological Polar Surface Area	98.1	H-Bond Acceptor Count :	5
XLogP3 :	0.5	H-Bond Donor Count :	1
SP3 :	0.30	Rotatable Bond Count :	4

Safety of [ 273920-24-4 ]

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

Application In Synthesis of [ 273920-24-4 ]

Upstream synthesis route of [ 273920-24-4 ]
Downstream synthetic route of [ 273920-24-4 ]

[ 273920-24-4 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 102308-62-3 ]
[ 273920-24-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	at 20℃;	Intermediate 1 (5 g, 23.8 mmol) was added to a solution of acetyl chloride (5 ml) in MeOH (125 ml). The resulting solution was stirred at room temperature overnight. The solvents were then removed in vacuo and the resulting solid was triturated with hot ether, collected by filtration and washed with more ether to leave the title compound as a pale yellow powder (5.35 g, 100percent). δH (D₂O) 8.32 (2H, d, J 8.9 Hz, ArH), 8.75 (2H, d, J 8.9 Hz, ArH), 4.90 (1H, dd, J 7.2, 6.9 Hz, CHNH₂), 3.70 (3H, s, CO₂Me), 3.19 (1H, dd, J 17.1, 7.5 Hz, CH_AH_B) and 3.09 (1H, dd, J 17.1, 6.6 Hz, CH_AH_B); m/z (ES⁺, 60V) 225 (MH⁺).

Reference： [1] Patent: US6953798, 2005, B1. Location in patent: Page/Page column 20
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 24, p. 8619 - 8626

[ 273920-24-4 ] Synthesis Path-Downstream 1~10

1
2-((4-chloro-3-fluorophenyl)amino)-2-oxoacetic acid [ No CAS ]
[ 273920-24-4 ]
C₁₈H₁₅ClFN₃O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine; In dichloromethane; at 20 - 30℃;	Weigh Compound 14 (1.0g, 4.6mmol), compound 11a (1.03g, 4.6mmol), O- benzotriazole -N, N, N ', N'- tetramethyluronium tetrafluoroborate (1.62 g of , 5.0 mmol), triethylamine (1.28mL, 0.93g, 9.2mmol) was dissolved in 30mL of dichloromethane, stirred at room temperature overnight.After completion of the reaction, with 1mol / L hydrochloric acid (15mL), 5% sodium bicarbonate solution (15mL), saturated brine (15mL) and washed once with the reaction solution, the organic layer was separated, dried over anhydrous sodium sulfate, filtered and concentrated by silica gel column chromatography to give a light yellow solid 15a.Yield 88%

Reference： [1]Patent: CN109824583,2019,A.Location in patent: Paragraph 0036; 0042

2
[ 273920-24-4 ]
N₁-(4-chloro-3-fluorophenyl)-N₂-(3-guanidino-1-(4-nitrophenyl)-3-oxopropyl)oxamide [ No CAS ]