[ CAS No. 143426-52-2 ] {[proInfo.proName]}

Name: 143426-52-2|1-(4-(Chloromethyl)phenyl)-1H-pyrazole|97%
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SKU: A315290
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Limited Quantity	USD 15-60
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Quality Control of [ 143426-52-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 143426-52-2 ]

SDS Specification

Alternatived Products of [ 143426-52-2 ]

Product Details of [ 143426-52-2 ]

CAS No. :	143426-52-2	MDL No. :	MFCD07366379
Formula :	C₁₀H₉ClN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAINSRDHMRYAGK-UHFFFAOYSA-N
M.W :	192.65	Pubchem ID :	7130887
Synonyms :

Calculated chemistry of [ 143426-52-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.33
TPSA :	17.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.133 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.47 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0216 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Safety of [ 143426-52-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 143426-52-2 ]

* 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.

Upstream synthesis route of [ 143426-52-2 ]
Downstream synthetic route of [ 143426-52-2 ]

[ 143426-52-2 ] Synthesis Path-Upstream 1~3

1
[ 143426-49-7 ]
[ 143426-52-2 ]

Yield	Reaction Conditions	Operation in experiment
23.5 g	With thionyl chloride In 1,2-dichloro-ethane at 35℃; for 16 h; Cooling with ice	H) 1- [4- (chloromethyl) phenyl] -lH-pyrazole To a solution of [ 4- ( lH-pyrazol-l-yl ) phenyl] methanol (24.0 g) in 1 , 2-dichloroethane (200 mL) was added dropwise thionyl chloride (26.3 g) under ice-cooling, and the mixture was stirred at room temperature for 16 hr. The reaction mixture was concentrated under reduced pressure, and the residue was washed with tert-butyl methyl ether to give the title compound (23.5 g) . 1HNMR (400 MHz, CDC1₃) δ 4.62 (2H, s) , 6.48 (1H, t, J = 2.0 Hz), 7.47 (2H, d, J = 8.8 Hz), 7.69 (2H, d, J = 8.8 Hz), 7.73 (1H, d, J = 2.0 Hz), 7.93 (1H, d, J = 2.4 Hz).

Reference： [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
[2] Patent: WO2015/163485, 2015, A1, . Location in patent: Paragraph 0388

2
[ 143426-47-5 ]
[ 143426-52-2 ]

Reference： [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
[2] Patent: WO2015/163485, 2015, A1,

3
[ 451-46-7 ]
[ 143426-52-2 ]

Reference： [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
[2] Patent: WO2015/163485, 2015, A1,

[ 143426-52-2 ] Synthesis Path-Downstream 1~79

1
[ 13435-20-6 ]
[ 143426-52-2 ]
[ 143426-55-5 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228

2
[ 143426-49-7 ]
[ 143426-52-2 ]

Yield	Reaction Conditions	Operation in experiment
23.5 g	With thionyl chloride; In 1,2-dichloro-ethane; at 35℃; for 16h;Cooling with ice;	H) 1- [4- (chloromethyl) phenyl] -lH-pyrazole To a solution of [ 4- ( lH-pyrazol-l-yl ) phenyl] methanol (24.0 g) in 1 , 2-dichloroethane (200 mL) was added dropwise thionyl chloride (26.3 g) under ice-cooling, and the mixture was stirred at room temperature for 16 hr. The reaction mixture was concentrated under reduced pressure, and the residue was washed with tert-butyl methyl ether to give the title compound (23.5 g) . 1HNMR (400 MHz, CDC13) delta 4.62 (2H, s) , 6.48 (1H, t, J = 2.0 Hz), 7.47 (2H, d, J = 8.8 Hz), 7.69 (2H, d, J = 8.8 Hz), 7.73 (1H, d, J = 2.0 Hz), 7.93 (1H, d, J = 2.4 Hz).

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228
[2]Patent: WO2015/163485,2015,A1 .Location in patent: Paragraph 0388

3
[ 143426-47-5 ]
[ 143426-52-2 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228
[2]Patent: WO2015/163485,2015,A1

4
[ 451-46-7 ]
[ 143426-52-2 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228
[2]Patent: WO2015/163485,2015,A1

5
[ 143426-52-2 ]
[ 65476-24-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228

6
[ 143426-52-2 ]
[ 139311-78-7 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228

7
[ 143426-52-2 ]
[ 66956-13-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1992,vol. 27,p. 219 - 228

8
[ 143426-52-2 ]
[ 73183-34-3 ]
1-{4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl}-1H-pyrazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.1 g	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 90℃; for 16h;Inert atmosphere;	G) l-{ 4- [ (4, 4, 5, 5-tetramethyl-l, 3, 2-dioxaborolan-2- yl ) methyl] phenyl } -lH-pyrazole To a solution of 1- [4- (chloromethyl) henyl] -lH-pyrazole (2.20 g) in 1,4-dioxane (50.0 mL) were added bis (pinacolato) diboron (3.47 g) , potassium acetate (3.35 g) and [1,1' -bis (diphenylphosphino) ferrocene] dichloropalladium ( II ) dichloromethane adduct (0.47 g) , and the mixture was stirred at 90C for 16 hr under argon atmosphere. The reaction mixture was allowed to be cooled to room temperature, and filtered, and the solvent was evaporated under reduced pressure from the filtrate. The residue was purified by silica gel column chromatography (ethyl acetate/petroleum ether) to give the title compound (3.10 g) . 1HNMR (400 MHz, CDC13) delta 1.22 (12H, s) , 2.32 (2H, s) , 6.43 (1H, t, J = 2.0 Hz), 7.23-7.29 (2H, m, overlap with CDC13 signal) , 7.54 (2H, d, J = 8.4 Hz), 7.69 (1H, d, J = 1.2 Hz), 7.87 (1H, d, J = 2.8 Hz) .

Reference： [1]Patent: WO2015/163485,2015,A1 .Location in patent: Paragraph 0417

9
10e [ No CAS ]
[ 143426-52-2 ]
methyl 3-chloro-2-hydroxy-5-[4-(1H-pyrazol-1-yl)benzyl]-4-(trifluoromethyl)benzoate [ No CAS ]
3-chloro-2-hydroxy-5-[4-(1H-pyrazol-1-yl)benzyl]-4-(trifluoromethyl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.12 g; 0.7 g	With tetrakis(triphenylphosphine) palladium(0); potassium phosphate tribasic trihydrate; In 1,4-dioxane; at 90℃; for 16h;Inert atmosphere;	I) methyl 3-chloro-2-hydroxy-5- [4- ( lH-pyrazol-l-yl ) benzyl ] -4- (trifluoromethyl ) benzoate and 3-chloro-2-hydroxy-5- [ 4- ( 1H- pyrazol-l-yl) benzyl] -4- (trifluoromethyl) benzoic acid To a solution of methyl 3-chloro-2-hydroxy-5- ( , 4 , 5, 5- tetramethyl-1, 3, 2-dioxaborolan-2-yl ) -4- (trifluoromethyl) benzoate (1.50 g) in 1,4-dioxane (30.0 mL) were added 1- (4- (chloromethyl) phenyl) -lH-pyrazole (0.76 g) , tetrakis (triphenylphosphine) palladium(O) (0.23 g) and tripotassium phosphate trihydrate (2.10 g) , and the mixture was stirred at 90C for 16 hr under nitrogen atmosphere. The reaction mixture was allowed to be cooled to room temperature, water and ethyl acetate were added thereto, and the mixture was partitioned. The organic layer was dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by flash silica gel column chromatography (ethyl acetate/petroleum ether) to give methyl 3-chloro-2-hydroxy-5- [4- ( lH-pyrazol-l-yl ) benzyl] -4- (trifluoromethyl) benzoate (0.12 g) and 3-chloro-2-hydroxy-5- [ 4- ( lH-pyrazol-l-yl ) benzyl ] -4- (trifluoromethyl) benzoic acid (0.70 g). XH NMR (400 MHz, CDC13) delta 3.98 (3H, s) , 4.21 (2H, d, J = 2.0 Hz), 6.40 (1H, t, J = 2.0 Hz), 7.12 (2H, d, J = 8.4 Hz), 7.62 (2H, d, J = 8.4 Hz), 7.68 (1H, s) , 7.72 (1H, d, J = 1.6 Hz), 7.90 (1H, d, J = 2.4 Hz) , 11.40 (1H, brs) . 1H NMR (400 MHz, CDC13) delta 3.49 (2H, s) , 4.18 (1H, s) , 6.40-6.52 (1H, m), 7.05-7.24 (2H, m) , 7.44-7.58 (2H, m) , 7.78-7.95 (3H, m) . An active proton was not observed.

Reference： [1]Patent: WO2015/163485,2015,A1 .Location in patent: Paragraph 0389

10
[ 143426-52-2 ]
rac-2-(trans-2-hydroxycyclohexyl)-4-methyl-1-oxo-6-(4-(1H-pyrazol-1-yl)benzyl)isoindoline-5-carbonitrile [ No CAS ]