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[ CAS No. 913836-03-0 ]

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Chemical Structure| 913836-03-0
Chemical Structure| 913836-03-0
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Product Details of [ 913836-03-0 ]

CAS No. :913836-03-0 MDL No. :MFCD02323212
Formula : C6H6BNO4 Boiling Point : 486.3°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :166.93 g/mol Pubchem ID :-
Synonyms :

Safety of [ 913836-03-0 ]

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

Application In Synthesis of [ 913836-03-0 ]

  • Downstream synthetic route of [ 913836-03-0 ]

[ 913836-03-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 913836-03-0 ]
  • 5-bromo-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide [ No CAS ]
  • 5-(6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl)nicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In water; N,N-dimethyl-formamide at 65℃; for 32h; Inert atmosphere; Step 1 : Preparation of 5-(6-chloro-2-(4-fluorophenyl)-3- (methylcarbamoyl)furo [2,3 -b]pyridin-5 -yl)nicotinic acid Step 1 : Preparation of 5-(6-chloro-2-(4-fluorophenyl)-3- (methylcarbamoyl)furo [2,3 -b]pyridin-5 -yl)nicotinic acid Chemical Formula: C2i H13CIFN304 Molecular Weight: 425.80 A mixture of 5-bromo-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine- 3-carboxamide (400 mg, 1.04 mmol), 5-borononicotinic acid (191 mg, 1.15 mmol), Pd(Ph3P)4 (120 mg, 0.104 mmol) and cesium carbonate (510 mg, 1.56 mmol) was degassed and diluted water (1.3 mL)/DMF (13 mL). The mixture was degassed, charges with N2, and heated to 65 °C under N2 atmosphere. The reaction mixture was allowed to stir at 65°C for 16 h. LCMS showed starting material remained. An additional amount of 5-borononicotinic acid (191 mg, 1.147 mmol) as well as Pd(Ph3P)4 (60 mg, 0.052 mmol) was added and the reaction was stirred at 65°C for 16 h. LCMS indicated starting material was consumed. The mixture was partitioned between EtOAc and a sat NH4C1 / sat NaCl mixture. The entire mixture, which contained a ppt, was filtered and washed with H20. The collected solids were dried under high vacuum to give the expected product 5-(6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3- b]pyridin-5-yl)nicotinic acid (414 mg, 0.972 mmol, 93% yield) consistent by LCMS and NMR. LC-MS retention time: 2.37 min; m/z (MH+): 426. LC data was recorded on a Shimadzu LC-10AS liquid chromatograph equipped with a Phenomenex-Luna 3u CI 8 2.0x30mm column using a SPD-10AV UV-Vis detector at a detector wave length of 220 nM. The elution conditions employed a flow rate of 1 mL/min , a gradient of 100% solvent A / 0% solvent B to 0% solvent A / 100% solvent B, a gradient time of 3 min, a hold time of 1 min, and an analysis time of 4 min where solvent A was 5% MeOH / 95% H20 / 10 mM ammonium acetate and solvent B was 5% H20 / 95% MeOH / 10 mM ammonium acetate. MS data was determined using a Micromass Platform for LC in electrospray mode. 1H NMR (400MHz, DMSO-d6) 9.14 (s, 1H), 8.94 (s, 1H), 8.65 - 8.54 (m, 1H), 8.45 - 8.40 (m, 1H), 8.33 (s, 1H), 8.08 (dd, J=7.4, 5.4 Hz, 2H), 7.43 (t, J=8.8 Hz, 2H), 2.83 (d, J=4.3 Hz, 3H).
  • 2
  • [ 913836-03-0 ]
  • N-(((R)-2-((R)-1-(N-(benzyloxy)formamido)propyl)heptanamido)methyl)-5-bromofuran-2-carboxamide [ No CAS ]
  • 5-(5-((((R)-2-((R)-1-(N-(benzyloxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)nicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate In 1,4-dioxane; water at 70℃; for 1h; INTERMEDIATE 134: 4-(5-((((R)-2-((R)-1 -(N(benzyloxy)formamido) propyl) heptanamido) methyl)carbamoyl)furan-2-yl)-2- ethoxybenzoic acid INTERMEDIATE 134: 4-(5-((((R)-2-((R)-1 -(N(benzyloxy)formamido) propyl) heptanamido) methyl)carbamoyl)furan-2-yl)-2- ethoxybenzoic acid A mixture of 2-ethoxy-4-(4,4, 5, 5-tetramethyl- 1 ,3,2-dioxaborolan-2-yl)benzoic acid (151 mg, 0.52 mmol), N-(((R)-2-((R)-1 -(N-(benzyloxy)formamido)propyl) heptanamido)methyl)-5-bromofuran-2-carboxamide (250 mg, 0.47 mmol), PdCI2(dppf)- CH2CI2 adduct (28.7 mg, 0.04 mmol) and Na2003 (1 M in water, 1.4 ml, 1.4 mmol) in 1,4-dioxane (3.6 ml) was stirred at 70 00 for 60 mins. The reaction was then cooled to room temperature and slowly diluted with water (5 ml) and DCM (5 ml) and acidified via addition of HCI. The layers were separated and the DCM layer filtered and then concentrated to give the title compound as a yellow solid. MS (mlz) 608.3 (M+H).
  • 3
  • [ 913836-03-0 ]
  • [ 1600-27-7 ]
  • bis(5-carboxypyridin-3-yl)mercury [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In isopropyl alcohol at 50℃; for 20h; 3 Bis(5-carboxypyridin-3-yl)mercury A solution of one equivalent mercury (ll)-acetate (1.6 mg, 5 μη"οΙ)η 0.5 ml propan-2-ol was added to a solution of ten equivalents 5-(dihydroxyboryl)-3-pyridinecarboxylic acid (8.3 mg, 50 μηηοΙ) and cesium carbonate (16 mg, 50 μηηοΙ) in 1.0 ml propan-2-ol and mixed at 50 °C for 20 h. (0241) Chemical Formula: Ci2H8HgN204, (0242) Molecular Weight: 444.02 g/mol, (0243) ESI+ m/z: 447 [M]+.
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