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[ CAS No. 957062-64-5 ]

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2D
Chemical Structure| 957062-64-5
Chemical Structure| 957062-64-5
Structure of 957062-64-5 *Storage: {[proInfo.prStorage]}

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Alternatived Products of [ 957062-64-5 ]

Product Details of [ 957062-64-5 ]

CAS No. :957062-64-5MDL No. :MFCD09878336
Formula : C8H8BClO4 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :214.41Pubchem ID :-
Synonyms :

Computed Properties of [ 957062-64-5 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 957062-64-5 ]

Signal Word:WarningClass:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501UN#:
Hazard Statements:H315-H319-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 957062-64-5 ]

  • Downstream synthetic route of [ 957062-64-5 ]

[ 957062-64-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 16807-11-7 ]
  • [ 957062-64-5 ]
  • 5-chloro-8H-indolo[3,2,1-de]phenanthridin-8-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1-bromo-9H-carbazole; (5-chloro-2-(methoxycarbonyl)phenyl)boronic acid With tetrakis(triphenylphosphine) palladium(0) In 1,2-dimethoxyethane; ethanol at 20℃; for 0.166667h; Inert atmosphere; Sealed tube; Stage #2: With sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 90℃; for 0.25h; Inert atmosphere; Sealed tube; Microwave irradiation; Coupling and Cyclization General procedure: In a microwave vial, 1-bromo-9H-carbazole (1; 150 mg, 0.61mmol) or 1-bromo-9H-β-carboline (2; 150 mg, 0.61 mmol), tetrakis(triphenylphosphine)palladium(0) (79 mg, 0.068 mmol), and the appropriate aryl- or heteroarylboronic acid (0.68 mmol) were suspended in a deoxygenated mixture of 1,2-dimethoxyethane (DME) and EtOH (3:2, 5 mL) under a nitrogen atmosphere. The tube was sealed and the mixture was stirred at r.t. for 10 min, then deoxygenated 2 M aq Na2CO3 (1 mL) was added. The mixture was kept undera nitrogen atmosphere and heated in the sealed vial under microwave irradiation (150 W, 90 °C, 15 min). After cooling to r.t., H2O(50 mL) was added, and the mixture was extracted with EtOAc(3 × 30 mL). The combined organic layers were dried over Na2SO4 and the solvents evaporated. Purification was accomplished by FCC using appropriate eluent mixtures outlined below.
  • 2
  • [ 957062-64-5 ]
  • [ 159898-15-4 ]
  • 5-chloro-8H-benzo[c]indolo[3,2,1-ij][1,5]-naphthyridin-8-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: (5-chloro-2-(methoxycarbonyl)phenyl)boronic acid; 1-bromo-9H-pyrido<3,4-b>indole With tetrakis(triphenylphosphine) palladium(0) In 1,2-dimethoxyethane; ethanol at 20℃; for 0.166667h; Inert atmosphere; Sealed tube; Stage #2: With sodium carbonate In 1,2-dimethoxyethane; ethanol; water at 90℃; for 0.25h; Inert atmosphere; Sealed tube; Microwave irradiation; Coupling and Cyclization General procedure: In a microwave vial, 1-bromo-9H-carbazole (1; 150 mg, 0.61mmol) or 1-bromo-9H-β-carboline (2; 150 mg, 0.61 mmol), tetrakis(triphenylphosphine)palladium(0) (79 mg, 0.068 mmol), and the appropriate aryl- or heteroarylboronic acid (0.68 mmol) were suspended in a deoxygenated mixture of 1,2-dimethoxyethane (DME) and EtOH (3:2, 5 mL) under a nitrogen atmosphere. The tube was sealed and the mixture was stirred at r.t. for 10 min, then deoxygenated 2 M aq Na2CO3 (1 mL) was added. The mixture was kept undera nitrogen atmosphere and heated in the sealed vial under microwave irradiation (150 W, 90 °C, 15 min). After cooling to r.t., H2O(50 mL) was added, and the mixture was extracted with EtOAc(3 × 30 mL). The combined organic layers were dried over Na2SO4 and the solvents evaporated. Purification was accomplished by FCC using appropriate eluent mixtures outlined below.
  • 3
  • [ 26452-81-3 ]
  • [ 957062-64-5 ]
  • methyl 4-chloro-2-(6-methoxypyrimidin-4-yl)benzoate [ No CAS ]
  • 4-chloro-2-(6-methoxypyrimidin-4-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
66%; 21% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In acetonitrile; at 130℃; for 0.5h;Inert atmosphere; Microwave irradiation; A suspension of <strong>[26452-81-3]4-chloro-6-methoxypyrimidine</strong> (0.067 g, 0.466 mmol) and (5- chloro-2-(methoxycarbonyl)phenyl)boronic acid (0.1 g, 0.466 mmol) in ACN (1.8 ml)was purged with Ar for several mm, then 2 M Na2CO3 aq (0.47 ml, 0.94 mmol) was added, followed by Pd(Ph3P)4 (0.027 g, 0.023 mmol). The vial was capped and microwaved at 130 °C for 0.5 h, then cooled to rt. The reaction was diluted with EtOAc, washed with brine, dried over Na2SO4, filtered, and concentrated. Purification by normal phase chromatography afforded methyl 4-chloro-2-(6-methoxypyrimidin-4-yl)benzoate(0.086 g, 66percent yield) as a colorless oil. MS(ESI) m/z: 279.0 (M+H). The aqueous layer from the work-up was neutralized with 1 N HC1 to afford a white cloudy suspension. The mixture was filtered, and the solid was rinsed with water and air-dried to afford 4-chloro- 2-(6-methoxypyrimidin-4-yl)benzoic acid (0.026 g, 21percent yield) as a white solid. MS(ESI) m/z: 265.0 (M+H).
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