[ CAS No. 288251-85-4 ]

Name: tert-Butyl 4-(4-amino-2-cyanophenyl)piperazine-1-carboxylate
Brand: Ambeed
SKU: A106469
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Quality Control of [ 288251-85-4 ]

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COA GC NMR CNMR HPLC/UPLC LC-MS SDS

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SDS

Product Details of [ 288251-85-4 ]

CAS No. :	288251-85-4	MDL No. :	MFCD23135819
Formula :	C₁₆H₂₂N₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	302.37	Pubchem ID :	22227872
Synonyms :

Computed Properties of [ 288251-85-4 ]

TPSA :Topological Polar Surface Area	82.6	H-Bond Acceptor Count :	5
XLogP3 :	1.7	H-Bond Donor Count :	1
SP3 :	0.50	Rotatable Bond Count :	3

Safety of [ 288251-85-4 ]

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 [ 288251-85-4 ]

Upstream synthesis route of [ 288251-85-4 ]
Downstream synthetic route of [ 288251-85-4 ]

[ 288251-85-4 ] Synthesis Path-Upstream 1~7

1
[ 288251-87-6 ]
[ 288251-85-4 ]

Reference： [1] Patent: WO2008/141976, 2008, A1. Location in patent: Page/Page column 63; 64
[2] Patent: EP1176140, 2002, A1. Location in patent: Page 57

2
[ 17417-09-3 ]
[ 288251-85-4 ]

Reference： [1] Patent: WO2008/141976, 2008, A1

3
[ 57260-71-6 ]
[ 288251-85-4 ]

Reference： [1] Patent: WO2008/141976, 2008, A1

4
[ 16588-15-1 ]
[ 288251-85-4 ]

Reference： [1] Patent: EP1176140, 2002, A1

5
[ 288251-86-5 ]
[ 288251-85-4 ]

Reference： [1] Patent: EP1176140, 2002, A1

6
[ 16588-02-6 ]
[ 288251-85-4 ]

Reference： [1] Patent: EP1176140, 2002, A1

7
[ 2516-96-3 ]
[ 288251-85-4 ]

Reference： [1] Patent: EP1176140, 2002, A1

[ 288251-85-4 ] Synthesis Path-Downstream 1~10

1
[ 288251-85-4 ]
3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one [ No CAS ]
5-((3-(2,6-dichlorophenyl)-4-oxo-3,4-dihydro-2H-pyrimido[5,4-e][1,3]oxazin-7-yl)amino)-2-(piperazin-1-yl)benzonitrile [ No CAS ]

Reference： [1]Patent: US2019/106436,2019,A1

2
[ 288251-85-4 ]
3-(2,6-dichlorophenyl)-7-methylsulfanyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one [ No CAS ]
tert-butyl 4-(2-cyano-4-((3-(2,6-dichlorophenyl)-4-oxo-3,4-dihydro-2H-pyrimido[5,4-e][1,3]oxazin-7-yl)amino)phenyl)piperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28.68%		To a stirred solution of 21 3-(2,6-dichlorophenyl)-7-(methylthio)-2,3-dihydro-4H-pyrimido[5,4-e][1,3]oxazin-4-one (300 mg, 0.8767 mmol, 1.0 eq) in (10.0 mL) of 24 toluene was added 25 m-CPBA (376 mg, 2.1917 mmol, 2.5 eq) and allowed to stir at rt for 30 min followed by addition of 570 <strong>[288251-85-4]tert-butyl 4-(4-amino-2-cyanophenyl)piperazine-1-carboxylate</strong> (265 mg, 0.8767 mmol, 1 eq) and 27 DIPEA (452 mg, 3.506 mmol, 4.0 eq) and allowed to stir at rt for 12 h. The reaction mixture was diluted with water (50 mL) and extracted with EtOAc (2×50 mL). The combined organic layers were washed with water (50 mL), brine (50 mL), dried over Na2SO4, concentrated and purified by flash chromatography (elution 0-35% 19 EtOAc in 20 Hexane) to afford the desired compound, 573 tert-butyl 4-(2-cyano-4-((3-(2,6-dichlorophenyl)-4-oxo-3,4-dihydro-2H-pyrimido[5,4-e][1,3]oxazin-7-yl)amino)phenyl)piperazine-1-carboxylate (150 mg, 28.68%) as an off white solid. (0600) LCMS: 596.2 [M+1]+

Reference： [1]Patent: US2019/106436,2019,A1.Location in patent: Paragraph 0594; 0599-0600

3
[ 2516-96-3 ]
[ 288251-85-4 ]