[ CAS No. 94838-82-1 ]

{[proInfo.proName]}
Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 94838-82-1
Chemical Structure| 94838-82-1
Structure of 94838-82-1

Quality Control of [ 94838-82-1 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 94838-82-1 ]

SDS

Product Details of [ 94838-82-1 ]

CAS No. :94838-82-1MDL No. :MFCD05663889
Formula :C13H17BO4Boiling Point :337.1°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :248.08Pubchem ID :2760589
Synonyms :

Computed Properties of [ 94838-82-1 ]

TPSA : 36.9 H-Bond Acceptor Count : 4
XLogP3 : - H-Bond Donor Count : 0
SP3 : 0.54 Rotatable Bond Count : 1

Safety of [ 94838-82-1 ]

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

Application In Synthesis of [ 94838-82-1 ]

  • Downstream synthetic route of [ 94838-82-1 ]

[ 94838-82-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 5460-52-6 ]
  • [ 73183-34-3 ]
  • [ 94838-82-1 ]
  • 2
  • [ 120-57-0 ]
  • [ 73183-34-3 ]
  • [ 94838-82-1 ]
  • 3
  • [ 94838-82-1 ]
  • tert-butyl (E)-(2-((4-(2-(5-bromothiophen-2-yl)ethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)-3-fluoroallyl)carbamate [ No CAS ]
  • tert-butyl (E)-(2-((4-(2-(5-(benzo[d][1,3]dioxol-5-yl)thiophen-2-yl)ethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)-3-fluoroallyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
62.6% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; at 100℃; 50.0 mg of tert-butyl (E)-(2-((4-(2-(5-bromothiophen-2-yl)ethyl)-5-oxo-4,5- dihydro-lH-l,2,4-triazol-l-yl)methyl)-3-fluoroallyl)carbamate prepared in Reference Example 21 and 26.9 mg of 2-(l,3-benzodioxol-5-yl)-4, 4, 5, 5-tetramethyl-l, 3, 2- dioxaborolane were dissolved in 1.0 mL of l,4-dioxane. To the resulting solution, 0.5 mL of 1M potassium carbonate and 2.5 mg of palladiumdi[l,r-bis(diphenylphosphino)ferrocene] dichloride (PdCh(dppf)) were added and the solution was stirred overnight at 100 C. The resulting reaction mixture was filtered through a celite pad and concentrated under reduced pressure to give a residue. The residue thus obtained was dissolved in ethylacetate, washed with distilled water, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give a yellow liquid residue. The residue was purified with silica gel column chromatography (developing solvent: n-Hex/EtOAc = 1/1) to give 34 mg of the title compound as a pale yellow solid (yield: 62.6 %). MS (ESI) m/z= 403.1 (M + H)+
  • 4
  • [ 94838-82-1 ]
  • tert-butyl (E)-(2-((4-((5-bromobenzo[b]thiophen-2-yl)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)-3-fluoroallyl)carbamate [ No CAS ]
  • C27H27FN4O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; at 100℃; 50.0 mg of tert-butyl (E)-(2-((4-((5-bromobenzo[b]thiophen-2-yl)methyl)-5-oxo- (1415) 4,5-dihydro-lH-l,2,4-triazol-l-yl)methyl)-3-fluoroallyl)carbamate prepared in Reference Example 19 and 24.9 mg of 2-(l,3-benzodioxol-5-yl)-4, 4, 5, 5-tetramethyl-l, 3,2- dioxaborolane were dissolved in 1.0 mL of l,4-dioxane. To the resulting solution, 0.5 mL of 1M potassium carbonate and 2.5 mg of palladiumdi[l,r-bis(diphenylphosphino)ferrocene] dichloride (PdCh(dppf)) were added and the solution was stirred overnight at 100 C. The resulting reaction mixture was filtered through a celite pad and concentrated under reduced pressure to give a residue. The residue thus obtained was dissolved in ethylacetate, washed with distilled water, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give a yellow liquid residue. The residue was purified with silica gel column chromatography (developing solvent: n-Hex/EtOAc = 2/1) to give 45 mg of the title compound as a pale yellow solid (yield: 84.0 %). MS (ESI) m/z= 439.2 (M + H)+
  • 5
  • [ 94838-82-1 ]
  • tert-butyl (E)-(2-((4-((4-bromothiophen-2-yl)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)-3-fluoroallyl)carbamate [ No CAS ]
  • tert-butyl (E)-(2-((4-((4-(1,3-benzodioxol-5-yl)thiophen-2-yl)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)-3-fluoroallyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
27.4% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In 1,4-dioxane; at 100℃; 50.0 mg of tert-butyl (E)-(2-((4-((4-bromothiophen-2-yl)methyl)-5-oxo-4,5- dihydro-lH-l,2,4-triazol-l-yl)methyl)-3-fluoroallyl)carbamate prepared in Reference Example 17 and 27.7 mg of 2-(l,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-l,3,2- dioxaborolane were dissolved in 1.0 mL of l,4-dioxane. To the resulting solution, 0.5 mL of 1M potassium carbonate and 2.5 mg of palladiumdi[l,r-bis(diphenylphosphino)ferrocene] dichloride (PdCh(dppf)) were added and the solution was stirred overnight at 100 C. The resulting reaction mixture was filtered through a celite pad and concentrated under reduced pressure to give a residue. The residue thus obtained was dissolved in ethylacetate, washed with distilled water, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give a yellow liquid residue. The residue was purified with silica gel column chromatography (developing solvent: n-Hex/EtOAc = 1/1) to give 15 mg of the title compound as a yellow liquid (yield: 27.4 %). MS (ESI) m/z= 389.1 (M + H)+
  • 6
  • [ 94838-82-1 ]
  • ethyl 5-acetyl-2-bromo-6-methylindolizine-7-carboxylate [ No CAS ]
  • ethyl 5-acetyl-2-(benzo[d][1,3]dioxol-5-yl)-6-methylindolizin-7-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; water;Reflux; In a dry nitrogen protected 100 mL three-necked flask, ethyl 5-acetyl-2-bromo-6-methylindolizine-7-carboxylate (200 mg, 0.62 mmol), 3,4-dimethylenedioxyphenyl boronic acid pinacol ester (200 mg, 0.81 mmol), Pd(dppf)Cl2 (20 mg) and potassium acetate (182 mg, 1.86 mmol) and 10 ml dioxane/2 ml water were added successively, stirred and refluxed overnight, the reaction solution was extracted with ethyl acetate (200 mL), washed with water (100 mL*2) and brine (100 mL). The organic phase was dried over anhydrous sodium sulfate, filtered and concentrated to provide a crude product, which was purified through column chromatography (petroleum ether:ethyl acetate=4:1) to provide a product as yellow oil (140 mg, yield: 62%). MS (ESI) m/z 366 [M+H]+.
  • 7
  • [ 94838-82-1 ]
  • C9H15BrN4O5S [ No CAS ]
  • C16H20N4O7S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 80℃; for 16h;Inert atmosphere; At room temperature,Compound F (300.00 mg),Compound H (419.04 mg) and potassium phosphate (537.83 mg, 2.53 mmol) were added to N,N-dimethylformamide (20.00 mL).Subsequently, [1,1'-bis(diphenylphosphino)ferrocene]palladium dichloride (185.39 mg, 253.37 mumol) was added.The reaction mixture was heated to 80 C under a nitrogen atmosphere and stirred for 16 hours.After completion of the reaction, it was cooled to room temperature, water (100 mL) was added, and ethyl acetate (20 mL×1) was taken and the organic phase was discarded.The aqueous phase was adjusted to pH 5-6 with 3M diluted hydrochloric acid and ethyl acetate (20 mL×3).The combined organic layers were dried over anhydrous sodium sulfate and filtered and evaporatedThe residue obtained was separated by preparative chromatography (eluent: petroleum ether / ethyl acetate = 1/2, volume ratio).Compound I was obtained.
  • 8
  • benzo[d][1,3]dioxole-5-carbonyl fluoride [ No CAS ]
  • [ 73183-34-3 ]
  • [ 94838-82-1 ]
  • 9
  • [ 94838-82-1 ]
  • t-butyl benzyl(tetrahydro-2Hpyran-4-carbonyl)carbamate [ No CAS ]
  • benzo[d][1,3]dioxol-5-yl(tetrahydro-2H-pyran-4-yl)methanone [ No CAS ]
  • 10
  • [ 94838-82-1 ]
  • [ 4119-41-9 ]
  • [ 917-57-7 ]
  • (R)-2-(1-(benzo[d][1,3]dioxol-5-yl)-5-phenylpentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
Related Products
Historical Records

Related Functional Groups of
[ 94838-82-1 ]

Organoboron

Chemical Structure| 365564-07-4

[ 365564-07-4 ]

2-(3,5-Dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.88

Chemical Structure| 171364-79-7

[ 171364-79-7 ]

2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.88

Chemical Structure| 325142-84-5

[ 325142-84-5 ]

2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.86

Chemical Structure| 269410-26-6

[ 269410-26-6 ]

4,4,5,5-Tetramethyl-2-(4-phenoxyphenyl)-1,3,2-dioxaborolane

Similarity: 0.85

Chemical Structure| 864772-18-9

[ 864772-18-9 ]

4,4,5,5-Tetramethyl-2-(3-phenoxyphenyl)-1,3,2-dioxaborolane

Similarity: 0.84

Related Parent Nucleus of
[ 94838-82-1 ]

Aromatic Heterocycles

Chemical Structure| 445303-12-8

[ 445303-12-8 ]

2-(2,3-Dihydrobenzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.76

Chemical Structure| 519054-55-8

[ 519054-55-8 ]

2-(Benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.76

Chemical Structure| 937591-69-0

[ 937591-69-0 ]

2-(2,3-Dihydrobenzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.75

Chemical Structure| 94839-07-3

[ 94839-07-3 ]

Benzo[d][1,3]dioxol-5-ylboronic acid

Similarity: 0.74

Chemical Structure| 1002727-88-9

[ 1002727-88-9 ]

2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.72

Other Aromatic Heterocycles

Chemical Structure| 94839-07-3

[ 94839-07-3 ]

Benzo[d][1,3]dioxol-5-ylboronic acid

Similarity: 0.74

Chemical Structure| 1002727-88-9

[ 1002727-88-9 ]

2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.72

Chemical Structure| 1361110-64-6

[ 1361110-64-6 ]

7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine

Similarity: 0.68

Chemical Structure| 361456-68-0

[ 361456-68-0 ]

Benzo[d][1,3]dioxol-4-ylboronic acid

Similarity: 0.67

Chemical Structure| 221352-10-9

[ 221352-10-9 ]

3,3-Dimethylbenzo[c][1,2]oxaborol-1(3H)-ol

Similarity: 0.60