[ CAS No. 1014613-40-1 ]

Name: 1014613-40-1|N-(2-Hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide|98%
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SKU: A1161960
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Quality Control of [ 1014613-40-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1014613-40-1 ]

SDS Specification

Alternatived Products of [ 1014613-40-1 ]

Product Details of [ 1014613-40-1 ]

CAS No. :	1014613-40-1	MDL No. :	MFCD28397687
Formula :	C₁₄H₂₂BNO₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKZFMLOBRZWBRY-UHFFFAOYSA-N
M.W :	327.20	Pubchem ID :	59744585
Synonyms :

Calculated chemistry of [ 1014613-40-1 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.78
TPSA :	93.24 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	1.06 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.59 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0215 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Safety of [ 1014613-40-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1014613-40-1 ]

* 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 [ 1014613-40-1 ]

[ 1014613-40-1 ] Synthesis Path-Downstream 1~9

1
[ 59724-43-5 ]
[ 73183-34-3 ]
[ 1014613-40-1 ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium acetate; palladium diacetate In N,N-dimethyl-formamide at 55℃; for 4h;
31.5%	With potassium acetate In N,N-dimethyl-formamide at 60℃; for 2h; Inert atmosphere;	24 Description 24 (D24); /V-(2-Hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2- yl)benzenesulfonamide; 4-Bromo-λ/-(2-hydroxyethyl)benzenesulfonamide (D23) (5.Og, 17.86mmol), potassium acetate (5.28g, 53.6mmol) and palladium acetate (0.207g, 0.89mmol) were dissolved in DMF (100ml) and heated to 600C before addition of a solution of 4,4,4',4',5,5,5',5'- octamethyl-2,2'-bi-1 ,3,2-dioxaborolane (10.9g, 42.86mmol) in DMF (50ml). The mixture was stirred at 600C for 2 hr. The stirring was stopped and the liquid portion decanted and concentrated in vacuo. The residue was triturated in water, the grey solid filtered and dried in vacuo to give dimer (5.01 g). The product containing aqueous phase was re- filtered and extracted with DCM (2x100ml). The combined organic extracts were dried (hydrophobic frit), concentrated in vacuo to give a very pale yellow oil (2.33g) and dried further to give the title compound (1.84g, 31.5%). LCMS (Method B): MH+ 327.85 seen at retention time 1.02 mins.
	With 1,1'-bis-(diphenylphosphino)ferrocene; potassium acetate In 1,4-dioxane at 90℃; for 7h; Heating;	17 17. N- (4-METHOXVPVRIDIN-2-VL) ETHYLL-3H-IMIDAZO {4. 5-BLPYRIDIN-6-VLLBENZENESULFONAMID A mixture of 0.42 g of N- (2-hydroxyethyl)-4-bromobenzenesulfonamide, 0.42 g of BIS- (PINACOLATO)- diboron, 0.025 g of 1,1'-bis-(diphenylphosphino)-ferrocene, 0.033 g of [1, 1'-bis (diphenylphosphino)- ferrocene] palladium-dichloride (complex with CH2CI2), 0.442 g of potassium acetate in 6 ml of degassed dioxane are heated to 90°C in a sealed tube under N2 for 7 hours. To the resulting mixture 5 ml of degassed dioxane, 0.371 g of 2- [2- (4-METHOXYPYRIDIN-2-YL) ETHYL]-6-IODO-3H-IMIDAZO [4,5- pyridine (starting material A1), 0.113 G OF TETRAKIS (TRIPHENYLPHOSPHINE)-PALLADIUM (0) and a solution of 0.27 G of potassium carbonate and 0. 083 g of lithium chloride in 5 ML of degassed water are added under N2. The tube is sealed again, the mixture is heated to 115° under N2 for 17 hours and, after cooling, addition of water and adjusting the pH to 7, it is extracted three times with dichloromethane. The combined organic phases are dried over sodium sulfate, concentrated and the residue is chromatographed on a silica gel column (dichloromethane/methanol 15-8: 1 + 1% NH40H). Concentration of the chromatographically pure fractions and crystallisation from ethanol gives 0.20 G of the title compound as a solid of m. p. 218-220°C. THE mass spectrum shows the molecular peak M H+ at 454.1 Da.

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 100℃; for 3h; Inert atmosphere;

Reference： [1]Location in patent: scheme or table Liddle, John; Bamborough, Paul; Barker, Michael D.; Campos, Sebastien; Chung, Chun-Wa; Cousins, Rick P.C.; Faulder, Paul; Heathcote, Michelle L.; Hobbs, Heather; Holmes, Duncan S.; Ioannou, Chris; Ramirez-Molina, Cesar; Morse, Mary A.; Osborn, Ruth; Payne, Jeremy J.; Pritchard, John M.; Rumsey, William L.; Tape, Daniel T.; Vicentini, Giorgia; Whitworth, Caroline; Williamson, Rick A. [Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 16, p. 5222 - 5226]
[2]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2009/112473, 2009, A1 Location in patent: Page/Page column 74
[3]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2005/30770, 2005, A1 Location in patent: Page/Page column 28
[4]Baumann, Georg; Meckel, Tobias; Böhm, Kevin; Shih, Yung-Hsin; Dickhaut, Mirco; Reichardt, Torben; Pilakowski, Johannes; Pehl, Ulrich; Schmidt, Boris [Journal of Medicinal Chemistry, 2022, vol. 65, # 2, p. 1265 - 1282]

2
[ 1014613-40-1 ]
[ 608880-54-2 ]
[ 849530-98-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; lithium chloride In 1,4-dioxane; water at 115℃; for 17h; Heating;	17 17. N- (4-METHOXVPVRIDIN-2-VL) ETHYLL-3H-IMIDAZO {4. 5-BLPYRIDIN-6-VLLBENZENESULFONAMID A mixture of 0.42 g of N- (2-hydroxyethyl)-4-bromobenzenesulfonamide, 0.42 g of BIS- (PINACOLATO)- diboron, 0.025 g of 1,1'-bis-(diphenylphosphino)-ferrocene, 0.033 g of [1, 1'-bis (diphenylphosphino)- ferrocene] palladium-dichloride (complex with CH2CI2), 0.442 g of potassium acetate in 6 ml of degassed dioxane are heated to 90°C in a sealed tube under N2 for 7 hours. To the resulting mixture 5 ml of degassed dioxane, 0.371 g of 2- [2- (4-METHOXYPYRIDIN-2-YL) ETHYL]-6-IODO-3H-IMIDAZO [4,5- pyridine (starting material A1), 0.113 G OF TETRAKIS (TRIPHENYLPHOSPHINE)-PALLADIUM (0) and a solution of 0.27 G of potassium carbonate and 0. 083 g of lithium chloride in 5 ML of degassed water are added under N2. The tube is sealed again, the mixture is heated to 115° under N2 for 17 hours and, after cooling, addition of water and adjusting the pH to 7, it is extracted three times with dichloromethane. The combined organic phases are dried over sodium sulfate, concentrated and the residue is chromatographed on a silica gel column (dichloromethane/methanol 15-8: 1 + 1% NH40H). Concentration of the chromatographically pure fractions and crystallisation from ethanol gives 0.20 G of the title compound as a solid of m. p. 218-220°C. THE mass spectrum shows the molecular peak M H+ at 454.1 Da.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2005/30770, 2005, A1 Location in patent: Page/Page column 28

3
[ 1014613-40-1 ]
[ 1187449-21-3 ]
[ 1187448-62-9 ]

Yield	Reaction Conditions	Operation in experiment
49%	With potassium phosphate In 1,4-dioxane; water at 120℃; for 0.5h; Microwave irradiation; Inert atmosphere;	5 Example 5 (E5); 4-(2-cyclopropyl-5-fluoro-1 H-pyrrolo[2,3-b]pyridin-4-yl)-N-(2- hydroxyethyl)benzenesulfonamide; A suspension of 4-bromo-2-cyclopropyl-5-fluoro-1H-pyrrolo[2,3-6]pyridine (D22) (30 mg, 0.12 mmol), λ/-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2- yl)benzenesulfonamide (D24) (46 mg, 0.14 mmol), potassium phosphate (tribasic) (25 mg, 0.12 mmol) and Chloro(di-2-norbonylphosphino)(2'-dimethylamino-1 ,1 'biphenyl-2-yl) palladium (II) (6 mg, 0.01 mmol) in 5:1 dioxane:water (5 ml_) was heated to 1200C in a Biotage Initiator initial absoption setting very high for 30 mins. The reaction mixture was treated with water (10 ml.) and extracted with dicloromethane (2 x 30 ml_). The combined extracts were dried using a hydrophobic frit and concentrated in vacuo to afford a yellow solid. The sample was dissolved in 1 :1 MeOH:DMSO 1 ml and purified by Mass Directed AutoPrep on OA MDAP (supelcosil ABZ+Plus column) eluting with solvents A/B (A: Water + 0.1% Formic acid, B: MeCN:Water 95:5 + 0.05% Formic acid). The solvent was dried under a stream of nitrogen in the Radleys blowdown apparatus to give the title compound as a white solid. (22 mg, 49% yield) LCMS (Method A): MH+ = 376 seen at retention time 2.84 mins.

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2009/112473, 2009, A1 Location in patent: Page/Page column 79

4
N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide [ No CAS ]
[ 1014613-64-9 ]
N-(2-hydroxyethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 2504 - 2508

5
[ 928656-94-4 ]
[ 141-43-5 ]
[ 1014613-40-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In N,N-dimethyl-formamide at 120℃; for 0.166667h; Microwave irradiation;

Reference： [1]Location in patent: scheme or table Liddle, John; Bamborough, Paul; Barker, Michael D.; Campos, Sebastien; Cousins, Rick P.C.; Cutler, Geoffrey J.; Hobbs, Heather; Holmes, Duncan S.; Ioannou, Chris; Mellor, Geoff W.; Morse, Mary A.; Payne, Jeremy J.; Pritchard, John M.; Smith, Kathryn J.; Tape, Daniel T.; Whitworth, Caroline; Williamson, Richard A. [Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 9, p. 2504 - 2508]

6
[ 1014613-40-1 ]
[ 1014613-52-5 ]
[ 1014611-05-2 ]

Yield	Reaction Conditions	Operation in experiment
60%	With potassium phosphate; 2’-(dimethylamino)-2-biphenylyl-palladium(II)chloride dinorbornylphosphine complex In 1,4-dioxane; water at 100℃; for 1h;

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; for 4h; Inert atmosphere;	B17 Intermediate B1 General procedure: Intermediate B1 (0351) A mixture of B1.4 (12 g, 64 mmol), bis(pinacolato)diboron (22.8 g, 89.6 mmol, 1.4 eq), KOAc (18.8 g, 192 mmol, 3.0 eq), and Pd(dppf)Cl2 (2.34 g, 3.2 mmol) in 200 mL of anhydrous dioxane was heated at 90° C. and stirred for 4 h under N2. The solvent was removed under reduced pressure, the residue was diluted with 300 mL mixed slovent (PE:EA=4:1), filtered and concentrated. The crude product was purified by flash column chromatography (PE:EA=2:1 to 1:1) to give the title compound (10 g, 66%) as a yellow oil. LC-MS: [M+H]+=235.1.
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; for 4h; Inert atmosphere;	Intermediate BI General procedure: A mixture of B1.4 (12 g, 64 mmol), bis(pinacolato)diboron (22.8 g, 89.6 mmol, 1.4 eq), KOAc (18.8 g, 192 mmol, 3.0 eq), and Pd(dppt)C12 (2.34 g, 3.2 mmol) in 200 mL of anhydrous dioxane was heated at 90 °C and stirred for 4 h under N2. The solvent was removed under reduced pressure, the residue was diluted with 300mL mixed slovent (PE:EA = 4:1), filtered and concentrated. The crude product was purified by flash column chromatography (PE:EA = 2:1 to 1:1) to give the title compound (10 g, 66%) as a yellow oil. LC-MS: [M+H] = 235.1.
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃;	64.2 Step 2: Preparation of (R)-(4-(1-((tert-butoxycarbonyl))amino)ethyl)phenyl)boronic acid pinacol ester General procedure: (R)-4-(1-((tert-Butoxycarbonyl)amino)ethyl)bromobenzene (4 g, 13.3 mmol) was placed in 25 mL of dioxane solution.Add KOAc (2.7 g, 26.7 mmol), bis(pinacolato)diboron (4 g, 15.34 mmol),PdCl 2 (dppf) (500 mg, 0.67 mmol) was reacted at 90 ° C overnight.The reaction solution was concentrated, dissolved in petroleum ether containing 20% ethyl acetate, and the solution was brown, and the glass-glass funnel was filled with about 20 g of 300 mesh silica gel.The reaction solution was filtered through a silica gel column to remove dark impurities, and the filter cake was washed with the same ratio of solvent.To give a pale yellow solution, the solvent was removed under reduced pressure, to give 7.8 g orange oil,Yield >100%.

8
[ 98-58-8 ]
[ 1014613-40-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 0 - 20 °C 2: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / N,N-dimethyl-formamide / 3 h / 100 °C / Inert atmosphere

Reference： [1]Baumann, Georg; Meckel, Tobias; Böhm, Kevin; Shih, Yung-Hsin; Dickhaut, Mirco; Reichardt, Torben; Pilakowski, Johannes; Pehl, Ulrich; Schmidt, Boris [Journal of Medicinal Chemistry, 2022, vol. 65, # 2, p. 1265 - 1282]

9
[ 1014613-40-1 ]
[ CAS Unavailable ]
[ 2727157-94-8 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium hydrogencarbonate In water; N,N-dimethyl-formamide at 100℃; for 18h; Inert atmosphere;

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H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1014613-40-1 ]

Quality Control of [ 1014613-40-1 ]

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[ 1014613-40-1 ] Synthesis Path-Downstream 1~9

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