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[ CAS No. 1123169-41-4 ]

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2D
Chemical Structure| 1123169-41-4
Chemical Structure| 1123169-41-4
Structure of 1123169-41-4 *Storage: {[proInfo.prStorage]}

Quality Control of [ 1123169-41-4 ]

Related Doc. of [ 1123169-41-4 ]

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Alternatived Products of [ 1123169-41-4 ]
Alternatived Products of [ 1123169-41-4 ]

Product Details of [ 1123169-41-4 ]

CAS No. :1123169-41-4MDL No. :MFCD11858521
Formula : C8H5BrN2 Boiling Point : 304.3°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :209.04Pubchem ID :18317814
Synonyms :

Computed Properties of [ 1123169-41-4 ]

TPSA : 25.8 H-Bond Acceptor Count : 2
XLogP3 : 2.2 H-Bond Donor Count : 0
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 1123169-41-4 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1123169-41-4 ]

  • Downstream synthetic route of [ 1123169-41-4 ]

[ 1123169-41-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1123169-41-4 ]
  • [ 1146395-43-8 ]
  • [ 1146395-40-5 ]
YieldReaction ConditionsOperation in experiment
38% With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; at 150.0℃; for 0.166667h;microwave irradiation; To a solution of 0.10 g (0.37 mmol) of methyl [4-(3-cyclopropylpyrazin-2- yl)phenyl]acetate in 0.75 ml of MeOH was added 0.75 mL (0.75 mmol) of IN LiOH. After Ih at room temperature, the reaction mixture was acidified with 1 N HCl, extracted twice with ethyl acetate. The combined organic layers were washed with brine. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo to afforded 0.080 g (84%) of [4-(3- cyclopropylpyrazin-2-yl)phenyl]acetic acid. ES-MS M+l = 255.1.2-(4-Quinazolin-8-ylphenv?-N-{riR)-l-|"5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethvUacetamide To a suspension of (R)-I -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethylamine bis- HCl (0.75 g, 2.6 mmol), 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenylacetic acid (0.67 g, 2.6 mmol), EDC (0.59 g, 3.1 mmol), and l-hydroxy-7-azabenzotriazole (0.42 g, 3.1 mmol) in <n="44"/>DMF (5 mL) was added diisopropylethylamine (1.8 mL, 10.2 mmol). After stirring for 90 min at room temperature, the reaction mixture was loaded directly onto a silica gel column and purified by normal phase chromatography (20-80% EtOAc/hexanes) to give 2-[4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)phenyl)]-N-{(lR)-l-[5-(2,2,2-trifluoroethoxy)pyridin-2- yl]ethyl}acetamide (0.77 g, 65%) as a viscous oil that slowly solidified to a white solid. MS (Electrospray): m/z 465.1 (M+H). To a microwave vial containing 2-[4-(4,4,5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2-yl)phenyl)] -N- { ( 1 R)- 1 - [5 -(2,2,2-trifluoroethoxy)pyridin-2- yl] ethyl }acetamide (50 mg, 0.11 mmol), <strong>[1123169-41-4]8-bromoquinazoline</strong> (25 mg, 0.12 mmol), and bis(triphenylphosphine)palladium(II)chloride (10 mg, 0.01 mmol) in acetonitrile (1 mL) was added aqueous IM sodium carbonate (1 mL, 1.0 mmol) and the mixture was heated in a microwave at 150 C for 10 min. The top organic layer was removed, loaded onto a silica gel column and purified by normal phase chromatography (30-100% EtOAc/hexanes) to give 2-(4- quinazolin-8-ylphenyl)-N- {( 1 R)- 1 -[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl} acetamide (21 mg, 38%) as a white solid. 1H NMR (400MHz, CDCl3) delta 9.46 (s, IH), 9.37 (s, IH), 8.25 (d, J=2.4 Hz, IH), 7.96 (m, 2H), 7.75 (m, IH), 7.69 (d, J=8.2 Hz, 2H), 7.44 (d, J=8.2 Hz, 2H), 7.22 (m, 2H), 6.79 (d, J=7.2 Hz, IH), 5.16 (m, IH), 4.37 (q, J=8.0 Hz, 2H), 3.68 (s, 2H), 1.44 (d, J=6.8 Hz, 3H); MS (Electrospray): m/z 467.1 (M+H). FLIPR alphall IP = 19 nM.
  • 2
  • [ 1123169-41-4 ]
  • (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloroquinazolin-7-yl)boronic acid [ No CAS ]
  • tert-butyl 4-(6-chloro-[7,8'-biquinazolin]-4-yl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; In 1,4-dioxane; water; at 120.0℃; for 0.08333330000000001h;Sealed tube; Microwave irradiation; tert-Butyl 4-(6-chloro-[7,8'-biquinazolin]-4-yl)piperazine-1-carboxylate To a solution of (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6- chloroquinazolin-7-yl)boronic acid (108 mg, 1.0 eq.) in dioxane (4 mL) in the sealed tube, <strong>[1123169-41-4]8-bromoquinazoline</strong> (79 mg, 1.3 eq.), PdCl2(dppf) (26 mg, 0,1 eq.) and aqueous Na2CO3 (1M, 2 mL) we added. The resulting mixture was stirred at 120 oC for 5 min in the Microwave Reactor. After cooling down, it was filtered and partitioned between EtOAc and water. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was used directly in the next step.
  • 3
  • [ 1123169-41-4 ]
  • (4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloroquinazolin-7-yl)boronic acid [ No CAS ]
  • 1-(4-(6-chloro-7,8’-biquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one [ No CAS ]
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