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[ CAS No. 84110-40-7 ] {[proInfo.proName]}

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Chemical Structure| 84110-40-7
Chemical Structure| 84110-40-7
Structure of 84110-40-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84110-40-7 ]

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Product Details of [ 84110-40-7 ]

CAS No. :84110-40-7 MDL No. :MFCD00134156
Formula : C4H11BO2 Boiling Point : -
Linear Structure Formula :(CH3)2CHCH2B(OH)2 InChI Key :ZAZPDOYUCVFPOI-UHFFFAOYSA-N
M.W : 101.94 Pubchem ID :2734395
Synonyms :
Isobutylboronic acid
Chemical Name :Isobutylboronic acid

Calculated chemistry of [ 84110-40-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.48
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -1.53
Consensus Log Po/w : -0.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.88
Solubility : 13.6 mg/ml ; 0.133 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 5.31 mg/ml ; 0.0521 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.08
Solubility : 122.0 mg/ml ; 1.19 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 84110-40-7 ]

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 [ 84110-40-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 84110-40-7 ]

[ 84110-40-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 84110-40-7 ]
  • [ 50638-47-6 ]
  • [ 1619231-10-5 ]
  • 2
  • [ 84110-40-7 ]
  • [ 158671-29-5 ]
  • [ 1613293-02-9 ]
  • 3
  • [ 84110-40-7 ]
  • [ 78473-00-4 ]
  • 4-amino-3,5-diisobutylbenzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 12h;Inert atmosphere; Into a 3000 mL three-neck flask were put 52 g (280 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 125 g (1226 mmol) of isobutylboronic acid, 260 g (1226 mmol) of tripotassium phosphate, 5.4 g (13.1 mmol) of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (S-phos), and 1500 mL of toluene. The air in the flask was replaced with nitrogen, and the mixture was degassed while being stirred under reduced pressure. After the degassing, 4.8 g (5.2 mmol) of tris(dibenzylideneacetone)dipalladium(0) was added, and the mixture was stirred under a nitrogen stream at 130 C for 12 hours. Toluene was added to the obtained reaction solution, and the mixture was suction-filtered through a filter aid in which Celite, Florisil, and alumina were stacked in this order. The obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica column chromatography. Toluene was used as the developing solvent. The resulting fraction was concentrated to give 61 g of a yellow oily substance in a yield of 95 %. The obtained yellow oily substance was identified as 4-amino-3,5-diisobutylbenzonitrile by nuclear magnetic resonance (NMR) spectroscopy. The synthesis scheme of Step 1 is shown in (a-1) below.
87% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 8h;Inert atmosphere; Step 1 : Synthesis of 4-amino-3,5-diisobutylbenzonitrile Into a 1000 mL three-neck flask were put 9.4 g (50 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 26 g (253 mmol) of isobutylboronic acid, 54 g (253 mmol) of tripotassium phosphate, 2.0 g (4.8 mmol) of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (S-phos), and 500 mL of toluene. The atmosphere in the flask was replaced with nitrogen, and this mixture was degassed while being stirred under reduced pressure. After the degassing, 0.88 g (0.96 mmol) of tris(dibenzylideneacetone)palladium(0) was added, and the mixture was stirred under a nitrogen stream at 130 C for 8 hours to be reacted. Toluene was added to the reacted solution, and the solution was filtered through a filter aid in which Celite, aluminum oxide, and Celite were stacked in this order. The obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica column chromatography. Toluene was used as a developing solvent. The resulting fraction was concentrated to give 10 g of a yellow oily substance in a yield of 87 %. The obtained yellow oily substance was identified as 4-amino-3,5-diisobutylbenzonitrile by nuclear magnetic resonance (NMR) spectroscopy. The synthesis scheme of Step 1 is shown in (a-1) below.
87% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 8h;Inert atmosphere; Into a 1000 mL three-neck flask were put 9.4 g (50 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 26 g (253 mmol) of isobutylboronic acid, 54 g (253mmol) of tripotassium phosphate, 2.0 g (4.8 mmol) of2-dicyclohexylphosphino-2 ,6 -dimethoxybiphenyl (5-phos), and 500 mL of toluene. The air in the flask was replaced with nitrogen, and this mixture was degassed while being stirred under reduced pressure. After the degassing, 0.88 g (0.96 mmol) of tris(dibenzylideneacetone)palladium(0) was added, and the mixture was stirred at 130C under a nitrogen stream for 8 hours to be reacted. Toluene was added to the reaction solution, and the solution was filtered through a filter aid in which Celite, aluminum oxide, and Celite were stacked in this order. The obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica column chromatography. Toluene was used as the developing solvent. Theobtained fraction was concentrated to give 10 g of a yellow oily substance in a yield of 87 %. The obtained yellow oily substance was identified as4-amino-3 , 5 -dii sobutylbenzonitrile by nuclear magnetic resonance (NMR) spectroscopy.The synthesis scheme of Step 1 is shown in the following equation (a-i).
87% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 8h;Inert atmosphere; Into a 1000 mL three-neck flask were put 9.4 g (50 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 26 g (253 mmol) of isobutylboronic acid, 54 g (253 mmol) of tripotassium phosphate, 2.0 g (4.8 mmol) of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (S-phos), and 500 mL of toluene. The air in the flask was replaced with nitrogen, and this mixture was degassed while being stirred under reduced pressure. After the degassing, 0.88 g (0.96 mmol) of tris(dibenzylideneacetone)palladium(0) was added, and the mixture was stirred at 130 C. under a nitrogen stream for 8 hours to be reacted. Toluene was added to the reacted solution, and the solution was filtered through a filter aid in which Celite, aluminum oxide, and Celite were stacked in this order. The obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica column chromatography. Toluene was used as a developing solvent. The resulting fraction was concentrated to give 10 g of a yellow oily substance in a yield of 87%. The obtained yellow oily substance was identified as 4-amino-3,5-diisobutylbenzonitrile by nuclear magnetic resonance (NMR) spectroscopy.
87% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 8h;Inert atmosphere; Into a 1000 mL three-neck flask were put 9.4 g (50 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 26 g (253 mmol) of isobutylboronic acid, 54 g (253 mmol) of tripotassium phosphate, 2.0 g (4.8 mmol) of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (S-phos), and 500 mL of toluene. The air in the flask was replaced with nitrogen, and this mixture was degassed while being stirred under reduced pressure. After the degassing, 0.88 g (0.96 mmol) of tris(dibenzylideneacetone)palladium(0) was added, and the mixture was stirred at 130 C. under a nitrogen stream for 8 hours to be reacted. Toluene was added to the reacted solution, and the solution was filtered through a filter aid in which Celite, aluminum oxide, and Celite were stacked in this order. The obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica gel column chromatography. Toluene was used as a developing solvent. The resulting fraction was concentrated to give 10 g of a yellow oily substance in a yield of 87%. The obtained yellow oily substance was identified as 4-amino-3,5-diisobutylbenzonitrile by nuclear magnetic resonance (NMR) spectroscopy.
87% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In toluene; at 130℃; for 8h;Inert atmosphere; nto a 1000 mL three-neck flask were put 9.4 g (50 mmol) of <strong>[78473-00-4]4-amino-3,5-dichlorobenzonitrile</strong>, 26 g (253 mmol) of isobutylboronic acid, 54 g (253 mmol) of tripotassium phosphate, 2.0 g (4.8 mmol) of 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (S-phos), and 500 mL of toluene. The atmosphere in the flask was replaced with nitrogen, and this mixture was degassed while being stirred under reduced pressure. After the degassing, 0.88 g (0.96 mmol) of tris(dibenzylideneacetone)palladium(0) was added, and the mixture was stirred under a nitrogen stream at 130 C. for 8 hours to be reacted. Toluene was added to the obtained reacted solution, and the mixture was filtered through a filter aid in which Celite (Catalog No. 531-16855, manufactured by Wako Pure Chemical Industries, Ltd. (the same applies to Celite in the following description)), aluminum oxide, and Celite were stacked in this order. the obtained filtrate was concentrated to give an oily substance. The obtained oily substance was purified by silica column chromatography. Toluene was used as a developing solvent. The resulting fraction was concentrated to give 10 g of a yellow oily substance in a yield of 87%. The obtained yellow oily substance was identified as 4-amino-3,5-diisobutylbenzonitrile by nuclear magnetic resonance (NMR).

  • 4
  • [ 175278-09-8 ]
  • [ 84110-40-7 ]
  • 4-isobutyl-2-(trifluoromethoxy)aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
67.2% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In water; toluene; for 1h;Inert atmosphere; Microwave irradiation; Heating; To a mixture of <strong>[175278-09-8]4-bromo-2-(trifluoromethoxy)aniline</strong> (1024 mg, 4 mmol), isobutylboronic acid (612 mg, 6 mmol), caesium carbonate (612 mg, 6 mmol) and toluene/water (10:1, 10 mL) in a microwave tube was added Pd(dppf)Cl2 (146 mg, 5% eq) under argon atmosphere. The reaction mixture was reacted at 120? for 1 hour under microwave. After completion of the reaction, the mixture was filtered through Celite and washed with dichloromethane. The organic layer was concentrated in vacuo, and the residue was purified by a silica gel column to give 4-isobutyl-2-(trifluoromethoxy)aniline (662.8 mg), with a yield of 67.2%. MS (ESI) m/z: 255.9 (M+1).
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