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[ CAS No. 269409-73-6 ] {[proInfo.proName]}

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Chemical Structure| 269409-73-6
Chemical Structure| 269409-73-6
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Product Details of [ 269409-73-6 ]

CAS No. :269409-73-6 MDL No. :MFCD03411930
Formula : C13H17BO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OPWAPCOSDAFWFB-UHFFFAOYSA-N
M.W : 248.08 Pubchem ID :2734653
Synonyms :
Chemical Name :3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Calculated chemistry of [ 269409-73-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.88
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.235 mg/ml ; 0.000947 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.142 mg/ml ; 0.00057 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.104 mg/ml ; 0.000421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 269409-73-6 ]

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

Application In Synthesis of [ 269409-73-6 ]

* 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 [ 269409-73-6 ]

[ 269409-73-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 269409-73-6 ]
  • [ 141-43-5 ]
  • [ 943911-66-8 ]
YieldReaction ConditionsOperation in experiment
To a solution of 3-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-benzoic acid (1.15 g, 4.63 mmol) and HBTU (1.52 g, 4.03 mmol) in anhydrous DMF (20 ml) was added N,N-diisopropylethylamine (1.2 ml, 6.71 mmol). The resultant solution was stirred at room temperature for 45 min. Ethanolamine (0.29 ml, 4.84 mmol) was added slowly to the solution, and the stirring was continued for another 25 h. After evaporation of solvent, the residue was subjected to flash column chromatography on silica gel (elution with CH2C12-EtOAC) to yield N-(2-hydroxyethyl)-3-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)-benzamide as white crystals (398 mg). ESI-MS: m/z 292 (M+l); IH NMR (600 MHz, CDC13): δ 8.11 (IH, s), 7.98 (IH, d, J= 7.2 Hz), 7.94 (IH, d, J= 7.2 Hz), 7.46 (IH, t, J= 7.2 Hz), 3.85 (2H, t, J= 4.8 Hz), 3.64 (2H, dd, J= 4.8, 10.2 Hz); 13C NMR (150.9 MHz, CDC13): δ 168.69, 138.00, 133.42, 132.39, 130.52, 128.21, 84.19, 62.47, 42.97, 24.88.
  • 2
  • [ 269409-73-6 ]
  • [ 6274-22-2 ]
  • [ 1415695-08-7 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 24h; A mixture of 3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)benzoic acid (0.8 g, 3.22 mmol), <strong>[6274-22-2]4-amino-N-methylbenzamide</strong> (0.58 g, 3.86 mmol), HATU (1.47 g, 3.8 mmol) and DIEA (1 g, 7.7 mmol) in DMF (10 mL) was stirred at room temperature for 24 h. The solvent was evaporated at 70C under reduced pressure to give a crude product. It was filtered through a plug of silica gel and the filter cake washed with ethyl acetate / petroleum ether (1: 1, v/v). The combined filtrates were concentrated to give crude N-(4- (methylcarbamoyl)phenyl)-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)benzamide (0.56 g, 45.9 %) as a white solid that was used directly without further purification.LC/MS: 381.1 [M+H]+.
  • 3
  • [ 269409-73-6 ]
  • [ 49851-36-7 ]
  • methyl 2-(2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamido)phenyl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
TEA (1.685 mL, 12.09 mmol) was added to a mixture of 3-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)benzoic acid (CAS 269409-73-6) (1 g, 4.03 mmol) and HATU (1.686 g, 4.43 mmol) in DMF (4.5 mL). After 30 min, <strong>[49851-36-7]methyl 2-(2-aminophenyl)acetate hydrochloride</strong> (CAS 49851-36-7) (0.666 g, 4.03 mmol) was added and the resulting mixture was stirred at room temperature overnight. The reaction was diluted with a 4:1 EtOAc/heptanes mixture and water. The aqueous phase was extracted with 4:1 EtOAc/heptanes. The combined organic layers were washed with brine, dried over Na2S04, filtered and concentrated. The crude material was purified by flash column chromatography on silica gel (heptane/EtOAc with 10% MeOH, 100:0 to 0:100) to give the title compound. MS (ESI+) m/z 396.4 (M+H).
  • 4
  • [ 109-04-6 ]
  • [ 269409-73-6 ]
  • [ 4467-07-6 ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In water; N,N-dimethyl-formamide; at 110℃;Inert atmosphere; To a degassed souton of DMF:H20 (10:1 raUo) (0.3 M), under an atmosphere of nitrogen, was added the pnaco ester (1 mmo), 2-bromopyrdne or 2-choropyrmdne (1 .5 eq.), and Cs2CO3 (4.4 eq.). The whoe mxture was degassed once agan and then Pd(PPh3)4 (5mo%) was added. The resutng souton was heated to 110C overnght. The sovent was removed in vacuo to give a dark gummy residue, which was taken up nto EtOAc and H20, then acdfied with 2 M HC to pH 2. The organic ayer was separated and the aqueous ayer was further extracted with EtOAc (2x). The combined organic ayers were dried over MgSO4 and concentrated in vacuo to gve a back ofly residue. The residue was dry oaded ontosWca ge in vacuo then purfied by flash coumn chromatography, eutng with 10-30% EtOAc/petroeum benzne and 1% acetic acid to afford the tWe compound.The foHowng compounds were made by Suzuk CoupUng F:P1B1Off white soUd (75% yed). 1H NMR (400 MHz,DMSO) 6 8.71 8.68 (m, 1 H), 8.67 (s, 1 H), 8.29 (d,J = 7.8 Hz, 1 H), 8.01 (t, J = 8.4 Hz, 2H), 7.91 (td, J =7.8, 1.8 Hz, 1 H), 7.61 (t, J = 7.7 Hz, 1 H), 7.42 7.37(m, 1H). LCMS B rt3.17, m/z200.1 [M + H].
  • 5
  • [ 269409-73-6 ]
  • [ 95-46-5 ]
  • [ 168618-44-8 ]
YieldReaction ConditionsOperation in experiment
78% With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; water; at 95℃;Inert atmosphere; General procedure: The halo aryl (1.0 equiv) was dissolved in a mixture of water:dioxane (1:1). The boronic acid or ester(1.5 equiv) and potassium phosphate (5.0 equiv) were added. The solution was degassed byvacuum/argon cycles (10 times) before addition of PdCl2(PPh3)2 (10 mol%) and further degassed (5times). The resulting mixture was stirred at 95 C under argon atmosphere for 16-20 hours. Thereaction mixture was filtered through Celite and diluted with water (approx. 30 mL) before washingwith chloroform (3 x 30 mL). If not stated otherwise, the aqueous phase was concentrated underreduced pressure and applied to a C18 precolumn before purification on a 10g or 60 g C18 column witha gradient of acetonitrile in water (10-100%) to yield the desired product.
  • 6
  • [ 17321-93-6 ]
  • [ 269409-73-6 ]
  • C12H11N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; water; at 95℃;Inert atmosphere; General procedure: The halo aryl (1.0 equiv) was dissolved in a mixture of water:dioxane (1:1). The boronic acid or ester(1.5 equiv) and potassium phosphate (5.0 equiv) were added. The solution was degassed byvacuum/argon cycles (10 times) before addition of PdCl2(PPh3)2 (10 molpercent) and further degassed (5times). The resulting mixture was stirred at 95 °C under argon atmosphere for 16-20 hours. Thereaction mixture was filtered through Celite and diluted with water (approx. 30 mL) before washingwith chloroform (3 x 30 mL). If not stated otherwise, the aqueous phase was concentrated underreduced pressure and applied to a C18 precolumn before purification on a 10g or 60 g C18 column witha gradient of acetonitrile in water (10-100percent) to yield the desired product.
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