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[ CAS No. 859169-20-3 ] {[proInfo.proName]}

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Chemical Structure| 859169-20-3
Chemical Structure| 859169-20-3
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Quality Control of [ 859169-20-3 ]

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Product Details of [ 859169-20-3 ]

CAS No. :859169-20-3 MDL No. :MFCD08704684
Formula : C16H23BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RPRBNRDIESZHFL-UHFFFAOYSA-N
M.W : 290.16 Pubchem ID :46737998
Synonyms :
Chemical Name :Ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

Calculated chemistry of [ 859169-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.59
TPSA : 44.76 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.103 mg/ml ; 0.000356 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0625 mg/ml ; 0.000216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00386 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.14

Safety of [ 859169-20-3 ]

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 [ 859169-20-3 ]

* 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 [ 859169-20-3 ]

[ 859169-20-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 859169-20-3 ]
  • [ 91182-60-4 ]
  • [ 1228689-63-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 80℃; Step 1: 5-(4'-Ethoxycarbonylmethyl-biphenyl-4-yl)-3-methyl-isoxazole-4-carboxylic acid5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (2.0 g, 7.07 mmol), [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-acetic acid ethyl ester (2.46 g, 8.5 mmol), tetrakis(triphenylphosphine)palladium(0) (0.80 g, 0.70 mmol), and sodium bicarbonate (4.3 g, 52 mmol) were combined in 1,4-dioxane (50 mL) and water (10 mL), and the reaction was stirred overnight at 80 C. to give the title compound.
  • 2
  • [ 859169-20-3 ]
  • [ 1228690-37-6 ]
  • [ 1228690-38-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 90℃;Inert atmosphere; Step 3: {4'-[3-Methyl-4-((R)-1-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}-acetic acid ethyl ester[5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid (R)-1-phenyl-ethyl ester (39 g, 97.2 mmol), [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-acetic acid ethyl ester (31 g, 107 mmol), and sodium bicarbonate (32.6 g, 389 mmol) were combined in 3:1 DME:H2O (500 mL), and the mixture was purged with N2 for 15 minutes. (1,1'-Bis(diphenylphosphino)ferrocene)-dichloropalladium(II) (2.13 g, 2.91 mmol) was added, and the reaction was purged with N2 for an additional 10 minutes and then stirred at 90 C. overnight. The mixture was partitioned between EtOAc and H2O, and the aqueous layer was extracted with EtOAc. The combined organic layers were washed with H2O, dried over MgSO4, filtered, and concentrated, and the residue was purified by silica gel chromatography (EtOAc/hexane gradient) to give the title compound.
With sodium hydrogencarbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 90℃;Inert atmosphere;Product distribution / selectivity; Step 3: {4'-[3-Methyl-4-((R)-l-phenyl-ethoxycarbonylamino)-isoxazol-5-yl]-biphenyl-4-yl}- acetic acid ethyl ester[00484] [5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid (R)- 1 -phenyl-ethyl ester (39g, 97.2mmol), [4-(4,4,5,5-tetramethyl-[l,3,2]dioxaborolan-2-yl)-phenyl]-acetic acid ethyl ester (31g, 107mmol), and sodium bicarbonate (32.6g, 389mmol) were combined in 3: 1 DME:H20 (500mL), and the mixture was purged with N2 for 15 minutes. (l,l'-Bis(diphenylphosphino)ferrocene)- dichloropalladium(II) (2.13g, 2.91mmol) was added, and the reaction was purged with N2 for an additional 10 minutes and then stirred at 90C overnight. The mixture was partitioned between EtOAc and H20, and the aqueous layer was extracted with EtOAc. The combined organic layers were washed with H20, dried over MgS04, filtered, and concentrated, and the residue was purified by silica gel chromatography (EtOAc/hexane gradient) to give the title compound.
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