[ CAS No. 761446-44-0 ] {[proInfo.proName]}

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Quality Control of [ 761446-44-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 761446-44-0 ]

SDS Specification

Alternatived Products of [ 761446-44-0 ]

Product Details of [ 761446-44-0 ]

CAS No. :	761446-44-0	MDL No. :	MFCD03789259
Formula :	C₁₀H₁₇BN₂O₂	Boiling Point :	-
Linear Structure Formula :	C₃H₂N₂CH₃BO₂C₂(CH₃)₄	InChI Key :	UCNGGGYMLHAMJG-UHFFFAOYSA-N
M.W :	208.07	Pubchem ID :	2773987
Synonyms :		Chemical Name :	1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Calculated chemistry of [ 761446-44-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.96
TPSA :	36.28 Å²

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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.73 mg/ml ; 0.00833 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	5.48 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.823 mg/ml ; 0.00395 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Safety of [ 761446-44-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 761446-44-0 ]

* 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 [ 761446-44-0 ]

[ 761446-44-0 ] Synthesis Path-Downstream 1~13

1
[ 1013-83-8 ]
[ 761446-44-0 ]
[ 917909-70-7 ]

Yield	Reaction Conditions	Operation in experiment
59%	With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; for 22.0h;Heating / reflux;	A mixture of 5-bromo-2-:naphthoic acid (2,12g, 8.44mmol), 1-methyl-4-(4,4,5,5- tetramethy1-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1.84g, 8.86mmol), and tetrakis(triphenylphosphine p)alladium (0) (502mg, 0.435mmol) in a 250mL round bottomed flask was evacuated and purged with nitrogen (in three cycles). Acetonitrile (40mL) and 2M aqueous sodium carbonate (10mL) were added to the mixture via syringe, and the mixture was heated under reflux under nitrogen for 22 hours. The reaction mixture was allowed to cool before the addition of IM aqueous hydrochloric acid (30mL) and it was then extracted with ethyl acetate (3 x 50mL). The combined organic layers were dried (MgSO4), filtered, and concentrated in vacuo to provide a crude product (2.98g after air drying). This crude material was dissolved in hot ethanol (150mL) and filtered while hot to remove a yellow impurity (120mg). The filtrate was concentrated in vacuo and the residue was recrystallised from dichloromethane (30mL) to provide S-(1-methyl-1H-pyrazol-4-yl)-2-naphthoic acid as a white solid (724mg, 34percent). A second crop of 5-(1-methyil-1H-pyrazol-4-yl)-2-naphthoic acid (527mg, 25percent) was obtained from the concentrated mother liquors by recrystallisation from dichloromethane (2OmL).
	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In acetonitrile; for 22.0h;Inert atmosphere; Reflux;	[0099] A mixture of <strong>[1013-83-8]5-bromo-2-naphthoic acid</strong> (2.12g, 8.44mmol), 1-methyl-4-(4,4,5,5- tetramethyl-1 ,3,2-dioxaborolan-2-yl)- 7/-/-pyrazole (1.84g, 8.86mmol), and (0127) tetrakis(triphenylphosphine)palladium(0) (502mg, 0.435mmol) in a 250ml_ round bottomed flask was evacuated and purged with nitrogen (in three cycles). Acetonitrile (40ml_) and 2M aqueous sodium carbonate (10ml_) were added to the mixture via syringe, and the mixture was heated under reflux under nitrogen for 22 hours. The reaction mixture was allowed to cool before the addition of 1 M aqueous hydrochloric acid (30ml_) and it was then extracted with ethyl acetate (3 x 50ml_). The combined organic layers were dried (MgSCU), filtered, and concentrated in vacuo to provide a crude product (2.98g after air drying). This crude material was dissolved in hot ethanol (150ml_) and filtered while hot to remove a yellow impurity (120mg). The filtrate was concentrated in vacuo and the residue was recrystallised from dichloromethane (30ml_) to provide 5-(1-methyl-1 /--pyrazol-4-yl)-2-naphthoic acid as a white solid (724mg, 34percent). A second crop of 5-(1-methyl-1 /--pyrazol-4-yl)-2-naphthoic acid (527mg, 25percent) was obtained from the concentrated mother liquors by recrystallisation from (0128) dichloromethane (20ml_).

Reference： [1]Patent: WO2006/135978,2006,A1 .Location in patent: Page/Page column 26
[2]Patent: WO2018/145148,2018,A1 .Location in patent: Paragraph 0099

2
[ 141-30-0 ]
[ 761446-44-0 ]
[ 943541-20-6 ]

Yield	Reaction Conditions	Operation in experiment
76%	With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 80℃; for 4h;	Example 2 : 6-(l-methyI-li/-pyrazol-4-yl)-[l ,2,4] triazolo [4,3-6] pyridazine-3-thiol; Step 1: 3-Chloro-6-(l-methyl-lHr-pyrazol-4-yl)-pyridazine; [0345] A mixture of 3,6-dichloropyridazine (20. Ig, 135 mmol), l-methyl-4- pyrazoleboronic acid pinacol ester (22.46 g, 108 mmol) and K2CO3 (44.71 g, 324 mmol) in 50OmL of dioxane and 20OmL of H2O was degassed with nitrogen. To this mixture was added dichloro[l,l '-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct (5.28 g, 7.2 mmol) and the resulting mixture was bubbled with nitrogen for another 20 min. The reaction mixture was heated at 8O0C for 4h, then concentrated in vacuo. The residue was purified by flash column chromatography with dichloromethane as eluent to provide 21g of 3-chloro-6-(l-methyl-lH-pyrazol-4-yl)-pyridazine (76% yield): 1H NMR(CDCl3) delta 3.99 (s, 3H), 7.45 (d, IH), 7.56 (d, IH), 7.97 (s, IH), 8.11 (s, IH).
75%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 90℃; for 5h;	To a solution of 3,6-dichloropyridazine (500 mg, 3.4 mmol), 1-methylpyrazole-4-boronic acid pinacol ester (560 mg, 2.7 mmol), K2CO3 (1.1 g, 8.1 mmol) in 1,4-dioxane/H2O (2.5:1, 5 mL) was added PdCl2(dppf)2. After stirred at 90 C for 5 h, the reaction mixture was was extracted with CH2Cl2 (40 mL), and the organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure. Purification by column chromatography (SiO2) afforded 3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine (494 mg, 75 %). 3-Chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine (1a) 1HNMR (300 MHz, CDCl3) delta 8.20 (d, J = 7.4 Hz, 1H), 7.98 (s, 1H), 7.95 (s, 1H), 7.50 (d, J = 7.4 Hz, 1H), 3.95 (s, 3H).
68%	With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; water; at 80℃;Product distribution / selectivity;	A flask was charged with 3,6-dichloropyridazine (AJdrich, 23.91 g, 160.5 mmol), l-Methyl-4-(4,4,5,5-tetramethyl-[l,3,2idioxaborolan-2-yl)-lH-pyrazole (20 g, 96 mmol), 2.0 M Na2Ctheta3 (96 mL) and dioxane (65 mL). Nitrogen was bubbled through the reaction for 60 seconds followed by the addition of Dichlorobis(triphenylphosphine)palladium (0) (6.75 g, 9.6 mmol). The reaction was heated to 800C overnight followed by aqueous work up using AcOEt and a solution of K2CO3. After filtration over celite, the organic layer was dried (MgSO4) and concentrated in vacuo. A first fraction of compound (10.2g) was obtained by crystallization in the solvent (dichoromethane). The filtrate was purified by column chromatography (CH2Cl2 100% and CH2Cl2ZMeOH : 95/5) . The two fractions were gathered and washed with diisopropylether to give the title compound as a yellow solid (12.7 g, 68 %).

63.1%	With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; water; at 80℃; for 16.3h;Inert atmosphere;	Preparation 1 3-Chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine To a 3000 mL round bottom flask containing a solution of 1-methyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (76 g, 365.3 mmol), 3,6-dichloropyridazine (68 g, 456.4 mmol) in 1,4-dioxane (1200 mL) is added a aqueous solution of K2CO3 (127 g, 919 mmol) in water (480 mL). After [1,1'-bis(diphenylphosphino)ferrocene]palladium(II) chloride (7.5 g, 9.2 mmol) is added, the mixture is purged with N2 for 20 min and stirred at 80 C. for 16 h. The reaction mixture is poured into water (300 mL) and dichloromethane (2000 mL), and the aqueous layer is extracted with DCM (3*800 mL). The combined organic layers are dried over anhydrous Na2SO4 and concentrated under vacuum. The crude product is purified with silica gel column eluting with DCM/methanol (40:1) to give the title compound as a pale yellow solid (56 g, 63.1%). MS (m/z): 195.1 (M+H).
47%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 80℃;Product distribution / selectivity;	A flask was charged with 3,6-dichloropyridzine (Aldrich, 297 mg, 2.0 mmol), l-Methyl-4-(4,4,5,5-tetramethyl-[l,3,2]dioxaborolan-2-yl)-lH-pyrazole (499 mg, 2.4 mmol), 2 M Na2COs (4 mL) and dioxane (4 mL). Argon was bubbled through the reaction for 60 seconds followed by the addition ofTetrakis(triphenylphosphine)palladium (0) (231 mg, 0.2 mmol). The reaction was heated to 80 0C overnight followed by aqueous work up using EtOAc and brine. The organic layer was dried (MgSO4) and concentrated in vacuo followed by column chromatography purification (20 % Ethyl Acetate in Hexanes) resulting in the title compound as a white solid (183 mg, 47 %). 1H-NMR (CD3OD): delta 8.23 (IH, s), 8.08 (IH, s), 7.84 (IH, br s), 7.34 (IH, br s), 4.00 (3H, s).
44%		A solution of 3,6-dichloropyridazine (4.57 g, 0.003 1 mol), (1-methyl-1H-pyrazol-4- yl)boronic acid pinacol ester (3.82 g, 0.0 184 mol) and a solution ofNa2CO3 2M (18.3 mL) in dioxane (18.4 mL) was stirred for 1 minute. PdC12(PPh3)2 (1.29 g, 0.0018 mol) was added and the solution was heated at 80C for 15 hours. The mixture was cooled to room temperature and poured into water. K2C03 was added and the mixture wasfiltered through a short pad of Celite. The organic layer was dried (Mg504), filtered and evaporated to dryness. The Celite was washed with CH2C12, the filtrate was dried (Mg504) and evaporated. The residue was crystallized from CH2C12. The precipitate was filtered and dried to give 1.5 g of a first batch of intermediate 5 (42%). The filtrate was purified by chromatography over silica gel (30 g of SiOHl5-40jim,mobile phase : gradient from CH2C12 100% to CH2C12 95%/CH3OH 5%). The pure fractions were collected and evaporated until dryness to give 1.58 g of a second batch of intermediate 5 (44%)
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃; for 5h;Inert atmosphere;	STEP 1 : 3-chloro-6-(1 -methyl-1 H-pyrazol-4-yl)pyridazine In a two-neck flask was placed 3,6-dichloropyridazine (1 .49 g, 10 mmol), 1-methylpyrazole-4-boronic acid pinacol ester (1 .04 g, 5 mmol), K2CO3 (1.38 g, 10 mmol), and Pd(PPh3)4 (289 mg, 0.25 mmol). The resulting mixture was degassed and refilled with N2 (3 times). 1 ,4-Dioxane/H20 (9 mL/2 mL) was added and the resulting mixture was heated at 100C for 5 h. The resulting mixture was poured into EtOAc/H20 (30 mL/30 mL). The organic layer was washed with brine (30 mL), dried (Na2S04), and filtered. The solvent was removed and the resulting residue was purified by column using 90-100% EtOAc/hexane as the eluent to yield 3-chloro-6-(1-methyl-1 H-pyrazol-4- yl)pyridazine.

Reference： [1]Patent: WO2008/51808,2008,A2 .Location in patent: Page/Page column 96
[2]Archives of Pharmacal Research,2016,vol. 39,p. 453 - 464
[3]Patent: WO2007/75567,2007,A1 .Location in patent: Page/Page column 119
[4]Patent: US2012/28984,2012,A1 .Location in patent: Page/Page column 2
[5]Patent: WO2007/75567,2007,A1 .Location in patent: Page/Page column 69
[6]Patent: WO2016/87586,2016,A1 .Location in patent: Page/Page column 17; 18
[7]Patent: WO2013/85957,2013,A1 .Location in patent: Page/Page column 55

3
[ 135034-10-5 ]
[ 761446-44-0 ]
[ 943541-20-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium phosphate; N-benzyl-N,N,N-triethylammonium chloride; triphenylphosphine;palladium diacetate; In tetrahydrofuran; water; at 65℃; for 16h;	Step 5: 3-chloro-6-(1-methyl-1/-/-pyrazol-4-yl)pyridazineWater (253 mL) and THF (842 mL) were put in the reaction balloon. The reagents were added one by one to the stirred reaction mixture: potassium phosphate monohydrate 86,2 g (374 mmol) and BTEAC 2,25g (9,88 mmol). Then 3-chloro-6-iodopyhdazine, 45 g (187,2 mmol) and 1-methyl-4-(4,4,5,5-tetramethyl-[1 ,3,2]dioxaborolan-2-yl)-1 H-pyrazole, 46,73g(224,6 mmol) were added and finally triphenylphosphine, 1 ,96g (7,49 mmol) and palladiumdiacetate, 420 mg (1 ,87 mmol) were added. The reaction mixture was heated at 65C for 16h . The reaction mixture was allowed to cool to 600C. Then 935 mL water and301 , 5g sodium chloride were added. The mixture was stirred for 15 minutes and allowed <n="74"/>to cool to 450C. The phases were separated and the organic layer was washed with a solution of 45 g sodium chloride in 374 mL water. The organic layer was separated and stirred with magnesium sulphate (225 g) and charcoal (4,5 g). The mixture was filtered and evaporated. The evaporation residue was co-evaporated with toluene twice and evaporated further till a final volume of 200 ml. This residue was stirred for 16 h at room temperature. The resulting solids were collected by filtration. The solids were dried at reduced pressure affording 29,7 g of the title compound (152,6 mmol, yield 82%).1 H NMR (600 MHz, CHLOROFORM-c/) delta ppm 4.00 (s, 3 H) 7.46 (d, J=8.69 Hz, 1 H) 7.56 (d, J=9.06 Hz, 1 H) 7.98 (s, 1 H) 8.11 (s, 1 H)
	With potassium phosphate tribasic trihydrate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; at 80℃; for 3h;Inert atmosphere; Industry scale;	1.2 705 g (3.39 mol) of pinacolyl 1-methyl-1H-pyrazole-4-boronate and 1.44 kg of tripotassium phosphate trihydrate are added to a solution of 815 g (3.39 mol) of 3-chloro-6-iodopyridazine in 3.8 l of 1,2-dimethoxy-ethane. The resultant suspension is heated to 80 C. under nitrogen and with stirring, and 59.5 g (85 mmol) of bis(triphenylphosphine)palladium(II)-chloride are added. The reaction mixture is stirred at 80 C. for 3 hours. The mixture is allowed to cool to room temperature, and 9 l of water are added. The resultant precipitate is filtered off with suction, washed with water and dried in vacuo: 3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine as brown crystals; ESI 195.
	With potassium phosphate tribasic trihydrate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; at 80℃; for 3h;Inert atmosphere;	705 g (3.39 mol) of 1-methyl-1H-pyrazole-4-boronic acid pinacol ester and 1.44 kg of tripotassium phosphate trihydrate are added to a solution of 815 g (3.39 mol) of 3-chloro-6-iodopyridazine in 3.8 l of 1,2-dimethoxy-ethane. The resultant suspension is heated to 80 C. under nitrogen and with stirring, and 59.5 g (85 mmol) of bis(triphenylphosphine)palladium(II) chloride are added. The reaction mixture is stirred at 80 C. for 3 hours. The mixture is allowed to cool to room temperature, and 9 l of water are added. The resultant precipitate is filtered off with suction, washed with water and dried in vacuo: 3-chloro-6-(1-methyl-1H-pyrazol-4-yl)pyridazine as brown crystals; ESI 195.

Reference： [1]Patent: WO2008/155378,2008,A1 .Location in patent: Page/Page column 72-73
[2]Patent: US2011/92498,2011,A1 .Location in patent: Page/Page column 19
[3]Patent: US2011/257181,2011,A1 .Location in patent: Page/Page column 21

4
[ 116632-23-6 ]
[ 761446-44-0 ]
[ 1036756-65-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In tetrahydrofuran; water; at 80℃; for 1.5h;	The product from step 1 (1.0 eq) was dissolved in THF to make a 0.30 M solution. A 2.0 M aqueous solution of sodium carbonate (3.5 eq) was added. The mixture was degassed by bubbling argon through the solution for 10 min. 1 - Methylpyrazole-4-boronic acid, pinacol ester (1.2 eq) and (dppf)Pd(II)Cl2-CH2C12 (0.060 eq) were added. The mixture was stirred at 80 C for 90 min and then returned to ambient temperature. The mixture was diluted with ethyl acetate. Dilute aqueous hydrochloric acid was added until the pH of the aqueous layer was 5-6. The layers were separated. The aqueous phase was extracted with additional ethyl acetate. The combined organic extracts were dried over sodium sulfate, filtered, and concentrated. The crude product was purified by flash chromatography (ethyl acetate then 92:8 ethyl acetate: methanol) to give the desired product as a yellow-brown solid. ES/MS m/z 220.0 (MH+).

Reference： [1]Patent: WO2009/153313,2009,A1 .Location in patent: Page/Page column 181

5
[ 1187449-01-9 ]
[ 761446-44-0 ]
[ 1226795-88-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2552 - 2555

6
[ 81045-39-8 ]
[ 761446-44-0 ]
[ 1353970-23-6 ]
[ 1353970-21-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate tribasic trihydrate;bis-triphenylphosphine-palladium(II) chloride; In 1,2-dimethoxyethane; at 80℃; for 18h;Inert atmosphere;	A suspension of 573 mg (2.0 mmol) <strong>[81045-39-8]5,8-dibromoisoquinoline</strong>, 458 mg (2.2 mmol) 1- methyM^^.S.S-tetramethyl-fl .S^ldioxaborolan^-y -I H-pyrazole, 849 mg (4.0 mmol) tri-potassium-phosphate trihydrate and 140 mg (0.20 mmol) bis- (triphenylphosphine)-palladium(ll)-chloride in 4 ml 1 ,2-dimethoxyethane were stirred for 18 hours at 80 C under nitrogen. The reaction mixture was cooled to room temperature, diluted with THF and filtered. The filtrate was evaporated and the residue was chromatographed on a silica gel column with ethylacetate/methanol as eluent. The two isomers were obtained separately.First eluted isomer: 8-bromo-5-(1-methyl-1 H-pyrazol-4-yl)-isoquinoline as colourless crystals; HPLC/MS 1.90 min, [M+H] = 288/290.Second eluted isomer: 5-bromo-8-(1-methyl-1 H-pyrazol-4-yl)-isoquinoline as yellow crystals; HPLC/MS (A) 2.02 min, [M+H] = 288/290.
	With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate tribasic trihydrate; In 1,2-dimethoxyethane; at 80℃; for 18h;Inert atmosphere;	1. A suspension of 573 mg (2.0 mmol) <strong>[81045-39-8]5,8-dibromoisoquinoline</strong>, 458 mg (2.2 mmol) 1-methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole, 849 mg (4.0 mmol) tri-potassium-phosphate trihydrate and 140 mg (0.20 mmol) bis-(triphenylphosphine)-palladium(II)-chloride in 4 ml 1,2-dimethoxyethane were stirred for 18 hours at 80 C. under nitrogen. The reaction mixture was cooled to room temperature, diluted with THF and filtered. The filtrate was evaporated and the residue was chromatographed on a silica gel column with ethylacetate/methanol as eluent. The two isomers were obtained separately.[0446]First eluted isomer: 8-bromo-5-(1-methyl-1H-pyrazol-4-yl)-isoquinoline as colourless crystals; HPLC/MS 1.90 min, [M+H]=288/290.[0447]Second eluted isomer: 5-bromo-8-(1-methyl-1H-pyrazol-4-yl)-isoquinoline as yellow crystals; HPLC/MS (A) 2.02 min, [M+H]=288/290.

Reference： [1]Patent: WO2012/595,2012,A1 .Location in patent: Page/Page column 102-103
[2]Patent: US2013/102603,2013,A1 .Location in patent: Paragraph 0444; 0445; 0446; 0447

7
[ 81045-39-8 ]
[ 1323919-50-1 ]
[ 761446-44-0 ]
[ 1353967-97-1 ]
[ 1353968-20-3 ]

Yield	Reaction Conditions	Operation in experiment
		A suspension of 573 mg (2.0 mmol) <strong>[81045-39-8]5,8-dibromoisoquinoline</strong>, 458 mg (2.2 mmol) 1- methyM^^.S.S-tetramethyl-fl .S^ldioxaborolan^-y -I H-pyrazole, 849 mg (4.0 mmol) tri-potassium-phosphate trihydrate and 140 mg (0.20 mmol) bis- (triphenylphosphine)-palladium(ll)-chloride in 4 ml 1 ,2-dimethoxyethane were stirred for 18 hours at 80 C under nitrogen. The reaction mixture was cooled to room temperature, diluted with THF and filtered. The filtrate was evaporated and the residue was chromatographed on a silica gel column with ethylacetate/methanol as eluent. The two isomers were obtained separately.First eluted isomer: 8-bromo-5-(1-methyl-1 H-pyrazol-4-yl)-isoquinoline as colourless crystals; HPLC/MS 1.90 min, [M+H] = 288/290.Second eluted isomer: 5-bromo-8-(1-methyl-1 H-pyrazol-4-yl)-isoquinoline as yellow crystals; HPLC/MS (A) 2.02 min, [M+H] = 288/290.; A suspension of 135 mg (0.47 mmol) 8-bromo-5-(1-methyl-1H-pyrazol-4-yl)- isoquinoline, 126 mg (0.47 mmol) 2-(2-fluoro-phenyl)-[1,8]naphthyridine-4-boronic acid and 47.4 mg (0.56 mmol) sodium hydrogen carbonate in 1.2 ml DMF and 0.6 ml water was heated to 80 C under nitrogen. Then 6.6 mg (0.009 mmol) bis- (triphenylphosphine)-palladium(ll)-chloride were added. The reaction mixture was stirred for 18 hours at 80 C. The reaction mixture was cooled to room temperature and partitioned between water and dichloromethane. The organic phase was dried over sodium sulfate and evaporated. The residue was chromatographed on a silica gel column with ethyl acetate/methanol as eluent yielding 2-(2-fluoro-phenyl)-4-[5- (1-methyl-1H-pyrazol-4-yl)-isoquinolin-8-yl]-[1,8]naphthyridine as colourless solid; HPLC/MS (A): 1.87 min, [M+H] 432.1H NMR (400 MHz, DMSO) delta = 9.19 (dd, J=4.1, 1.9, 1H), 8.83 (d, J=0.9, 1H), 8.60 (d, J=6.0, 1H), 8.27 (s, 1H), 8.23 (td, J=7.9, 1.8, 1H), 8.17 (dd, J=6.0, 0.9, 1H), 8.11 (d, J=2A, 1H), 7.95 (d, J=7.4, 1H), 7.91 (m, 2H), 7.80 (d, J=7A, 1H), 7.62 (m, 1H), 7.57 (dd, J=8.4, 4.1, 1H), 7.47 (td, J=7.6, 1.1, 1H), 7.41 (ddd, J=11.6, 8.3, 1.0, 1H), 4.01 (s, 3H). Similarly was prepared: 2-(2-Fluoro-phenyl)-4-[8-(1-methyl-1H-pyrazol-4-yl)- isoquinolin-5-yl]-[1,8]naphthyridine as yellow solid; HPLC/MS (A): 1.84 min, [M+H] 432.1H NMR (400 MHz, DMSO) delta = 9.66 (d, J=0.9, 1H), 9.18 (dd, J=4.1, 1.9, 1H), 8.45 (d, J=5.9, 1H), 8.33 (s, 1H), 8.22 (td, J=7.9, 1.8, 1H), 8.06 (d, J=2.3, 1H), 7.95 (d, J=0.8, 1H), 7.93 (d, J=7.4, 1H), 7.87 (dd, J=8.4, 1.9, 1H), 7.83 (d, J=7.4, 1H), 7.62 (dddd, J=8.2, 7.2, 5.1, 1.9, 1H), 7.56 (dd, J=8A, 4.1, 1H), 7.47 (td, J=7.6, 1.1, 1H), 7.41 (ddd, .7=11.7, 8.3, 1.0, 1H), 7.29 (dd, .7=5.9, 0.9, 1H), 4.02 (s, 3H).

Reference： [1]Patent: WO2012/595,2012,A1 .Location in patent: Page/Page column 102-103

8
[ 112253-70-0 ]
[ 761446-44-0 ]
[ 1362910-84-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; at 160℃; for 0.333333h;Microwave irradiation; Inert atmosphere;	To bis(triphenylphosphine)palladium(II) dichloride (98 mg, 0.14 mmol), <strong>[112253-70-0]2-amino-4-bromobenzamide</strong> (600 mg, 2.79 mmol), and l-methyl-4-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)-lH-pyrazole (754 mg, 3.62 mmol) were added acetonitrile (9 mL) and 1M aq Na2CC>3 (9 mL, 9 mmol). The reaction vessel was evacuated and flushed with argon (3X). The mixture was heated in a microwave reactor at 160 C for 20 min. The mixture was allowed to cool to rt, the organic layer was decanted, and the aqueous layer was retained. The organic layer was concentrated under reduced pressure and the residue was diluted with water. The resulting solid was collected by filtration washing with water and acetonitrile. The retained aqueous layer from above was filtered, and the collected solid was washed with water and acetonitrile. The collected solids were combined to afford 2-amino-4-(l -methyl- 1H- pyrazol-4-yl)benzamide (520 mg, 86%). LCMS (ESI) m/z 217 (M + H)+.

Reference： [1]Patent: WO2012/30912,2012,A1 .Location in patent: Page/Page column 91

9
[ 33332-28-4 ]
[ 761446-44-0 ]
[ 1454654-39-7 ]

Yield	Reaction Conditions	Operation in experiment
75.44%	With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In ethanol; toluene; at 130℃; for 1h;Microwave irradiation;	17.1 6-(1- pyrazin-2-ylamine To a solution of 2-amino-6-chloro pyrazine (0.5 g, 3.86 mmol) in toluene / ethanol (9:1 , 10 ml), 1-methyl-1H-pyrazole-4-boronic acid pinacol ester (0.8 g, 4.24 mmol), tetrakis(triphenylphosphine)palladium(0) (0.13 g, 0.11 mmol) and cesium carbonate (2.5 g, 7.72 mmol) are added, degassed briefly and irradiated in microwave at 130 °C for an hour. The reaction mixture is passed through celite, washed with dichloromethane/methanol (1:1, 25 ml), the filtrate is concentrated and purified by silica column using (230-400) mesh to get the product as yellow solid (0.51 g, 75.44 percent); TLC: chloroform/methanol (9.5/0.5) R - 0.3; 1H NMR: 400 MHz, DMSO-d6: delta [ppm] 8.16 (s, 1H), 8.00 (s, 1H), 7.89 (s, 1H), 7.65 (s, 1H), 6.32 (br s, 2H), 3.86 (s, 3H); LCMS: Mass found (M+, 176.0) Method: A-0.1percent TFA in H20, B-0.1percent TFA in ACN: Flow - 0.6 ml/min. Column: XBridge C8 (50 X 4.6 mm, 3.5 pm), +ve mode Rt (min): 1.09 area percent -96.86 (Max).

Reference： [1]Patent: WO2013/131609,2013,A1 .Location in patent: Page/Page column 123

10
[ 106-37-6 ]
[ 761446-44-0 ]
[ 1191616-45-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 3h;Inert atmosphere;	Into a 250-mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed 1-methyl-4-(tetramethyl-1 ,3,2- dioxaborolan-2-yl)-1 H-pyrazole (2.00 g, 9.61 mmol), 1 ,4-dibromobenzene (2.30 g, 9.75 mmol), Pd(PPh3)4 (550 mg, 0.48 mmol), potassium carbonate (2.60 g, 18.8 mmol), dioxane (40 ml_) and water (10 ml_). The resulting solution was stirred for 3 h at 80C. The resulting mixture was evaporated to dryness. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1/10). This resulted in 1.70 g (75%) of 4-(4- bromophenyl)-1-methyl-1 H-pyrazole as a yellow solid.
47%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 18h;Inert atmosphere; Sealed tube;	1-methylpyrazole-4-boronic acid pinacol ester (300 mg, 1.44 mmol) 1,4-dibromobenzene (0.2 mL, 1.6 mmol) and potassium carbonate (399 mg, 20 2.9 mmol) were mixed in water (1 mL) and 1,4-dioxane (4 mL) and the mixture degassed with N2. tetrakis(triphenylphosphine)palladium(0) (167 mg, 0.14 mmol) was added and the tube sealed and heated at 80 C for 18h. The reaction mixture was reduced in vacuo directly onto silica and purified by silica column chromatography, eluting with 5-40% EtOAc in Pet. Ether to afford 4-(4-bromophenyl)-1-methyl-pyrazole (160 mg, 0.67 mmol, 47% yield) as a white solid. LC-MS (ES+, 25 Method A): 1.66 min, m/z 237.1 [M+H]+.

Reference： [1]Patent: WO2016/41618,2016,A1 .Location in patent: Page/Page column 69
[2]Patent: WO2019/145729,2019,A1 .Location in patent: Page/Page column 261

11
[ 885519-01-7 ]
[ 761446-44-0 ]
4-chloro-6-(1-methyl-1H-pyrazol-4-yl)-1H-indole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; water; at 120℃; for 12h;Inert atmosphere;	To a solution of <strong>[885519-01-7]6-bromo-4-chloro-1H-indole</strong> (500 mg, 2.17 mmol), 1-methyl-4-(4,4,5,5-tetramcthyl-I ,3,2-dioxaborolan-2-yl)-1H-pyrazole (0.54 g, 2.60 mmol) and Na2CO3 (0.69 g,6.51 minol) in DME/T-120 (10 mL, 4: 1) was added bis(triphenylphosphine)palladium(II) dichloride (140 mg, 0.22 mmol). The mixture was heated to 120 C for 12 h under a nitrogen the mixture was extracted with EtOAc (10 mL x3). The combined organic layers werewashed with sat. aq. NaHCO3 (10 mL x 3), dried over anhydrous Na2SO4 and concentrated in vacuo. The crude residue was purified by silica gel chromatography (petroleum ether EtOAc= 3: 1) to give the title compound (0.38 g, 76%) as a light yellow solid.

Reference： [1]Patent: WO2016/86200,2016,A1 .Location in patent: Page/Page column 330; 331

12
[ 18740-39-1 ]
[ 761446-44-0 ]
2-chloro-4-(1-methyl-1H-pyrazol-4-yl)thieno[2,3-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With toluene-4-sulfonic acid; In butan-1-ol; at 170℃; for 2h;Microwave irradiation;	Weigh 11-a (125 mg, 1 eq) and methyl p-aminobenzoate (67 mg, 1.2 eq). Butanol was added to dissolve, then p-toluenesulfonic acid (7 mg, 0.1 eq) was added, and the reaction was carried out at 170° C. for 2 hours in the microwave. Cool and filter to obtain crude compound 12-a crude (168 mg, 99percent).

Reference： [1]Patent: CN104177363,2018,B .Location in patent: Paragraph 0234; 0235; 0237; 0238; 0387; 0389; 0390; 0391

13
[ 808744-34-5 ]
[ 761446-44-0 ]
7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; N,N-dimethyl-formamide; for 10h;Inert atmosphere;	Compound 8 (3.10 g, 15.7 mmol), Compound 39 (4.00 g, 1.2 eq.) was dissolved in a mixture of DMF (55 mL) and H2O (5 mL).Stir well, add K2CO3 (7.70 g, 55.80 mmol), Pd(dppf)Cl2·DCM (1.00 g, 1.22 mmol),The air was replaced with nitrogen three times and stirred under the protection for 10 hours.The reaction solution was concentrated and purified by silica gel column chromatography. The mobile phase was taken from dichloromethane and methanol (DCM:MeOH = 80:1 to 60:1).A brownish yellow solid 40 (2.50 g, 78%).
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 100℃; for 6h;Inert atmosphere;	7-bromoimidazo[l,2-a]pyridine (100 g, 507.54 mmol, 1 eq.), l-methyl-4-(4,4,5,5-tetramethyl- l,3,2-dioxaborolan-2-yl)pyrazole (CAS 761446-44-0; 116.18 g, 558.29 mmol, 1.1 eq.), Na2C03 (161.37 g, 1522.61 mmol, 3 eq.) are added to a dioxane/water solvent mixture: 3/1 (1 L). The mixture is degassed with N2, then Pd(dppf)Cl2-DCM adduct (2.07 g, 2.54 mmol, 0.005 eq.) is added and the mixture is stirred to 100 C for 6 h. The mixture is cooled to RT, filtered over Celite, rinsed with DCM and the filtrate is concentrated in vacuo. The residue is dissolved in DCM/n-BuOH mixture (9/1, 1 L) and water (1 L) is added. The organic layer is separated and the aqueous layer is extracted with DCM (1 L) then DCM n- BuOH mixture (9/1, 0.5 L). The combined organic layer is washed with brine (0.5 L), dried over anhydrous Na2S04, filtered and concentrated in vacuo. The residue is triturated in MTBE (0.3 L) at RT, the suspension is filtered and the solid is washed with MTBE then dried in vacuo to afford the expected intermediate.

Reference： [1]Patent: CN110003202,2019,A .Location in patent: Paragraph 0226-0230
[2]Patent: WO2019/105886,2019,A1 .Location in patent: Paragraph 0396; 0483

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[ CAS No. 761446-44-0 ] {[proInfo.proName]}

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Product Details of [ 761446-44-0 ]

Calculated chemistry of [ 761446-44-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 761446-44-0 ]

Application In Synthesis of [ 761446-44-0 ]

[ 761446-44-0 ] Synthesis Path-Downstream 1~13

Related Functional Groups of [ 761446-44-0 ]

Organoboron

Related Parent Nucleus of [ 761446-44-0 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 761446-44-0 ]

Related Parent Nucleus of
[ 761446-44-0 ]