(R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile CAS#: 1146629-83-5 • ChemWhat中文网

(R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile CAS#: 1146629-83-5; 凯望编码 (ChemWhat Code): 1411575

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Appearance

Off-white solid

Melting Point, °C	Solvent (Melting Point)
82 – 83	cyclohexane

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Temperature (NMR Spectroscopy), °C	Frequency (NMR Spectroscopy), MHz
Chemical shifts	1H	dimethylsulfoxide-d6
Chemical shifts	1H	chloroform-d1
Chemical shifts	1H	chloroform-d1
Chemical shifts	1H	dimethylsulfoxide-d6

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)
Mid IR (MIR), Bands	potassium bromide

Route of Synthesis (ROS) of (R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile CAS#: 1146629-83-5

Conditions	Yield
With phosphorous pentoxide In tetrahydrofuran at 70℃; for 2h; Inert atmosphere;	98%
With trichlorophosphate In tetrahydrofuran at 70℃; for 2h; Reagent/catalyst; Inert atmosphere;	98%
With hydrogen; triethylamine In ethanol; water at 110℃; under 30003 Torr; for 24h; Autoclave;	98%
With trichlorophosphate In tetrahydrofuran at 70℃; for 2h; Reagent/catalyst; Inert atmosphere; Experimental Procedure To a solution of 17 (1.24 g, 4.3 mol, 1.0 eq.), in tetrahydrofuran (50 mL), added phosphorus pentoxide (1.84 g, 13.0 mol, 3 eq.) under argon. The reaction mixture was stirred for 2 hours at 70 °C, diluted with ethyl acetate (200 mL), and quenched by adding saturated sodium bicarbonate (200 mL). The aqueous layer was back-extracted with ethyl acetate (2 x 100 mL). The organic phases were combined, washed with water, brine, dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated under reduced pressure and purified by SiO2 chromatography using methanol/dichloromethane (5 %) as eluent to provide the title compound as a white solid (1.13 g, 98%). HPLC 100% (tR = 12.56 min, CH3OH in 0.1% TFA water 5%~95% in 20 min); 1 H NMR (500 MHz, DMSO-d6) δ 8.12 (d, J= 0.5 Hz, 1H), 7.63 (d, J = 0.5 Hz, 1H), 4.38 (td, J = 9.4, 4.7 Hz, 1H), 3.15 – 3.08 (m, 2H), 2.33 – 2.28 (m, 1H), 1.79 – 1.72 (m, 1H), 1.61 – 1.38 (m, 4H), 1.30 – 1.05 (m, 3H); HPLC-MS (ESI+): m/z 268.0 (M+H)+.	98%

No data available

Transportation	Store at room temperature, sealed and away from light
HS Code
Storage	Store at room temperature, sealed and away from light
Shelf Life	2 years
Market Price

Use Pattern

(R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile CAS#: 1146629-83-5 is used in pharmaceutical intermediates.


认证生产商
Caming Pharmaceutical Limited	http://www.caming.com/
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其他供应商
Watson International Limited	访问Watson官网

英文名	(R)-3-(4-broMo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile
IUPAC Name	(3R)-3-(4-bromopyrazol-1-yl)-3-cyclopentylpropanenitrile
分子结构
CAS编号	1146629-83-5
MDL Number	MFCD16038969
别名	1146629-83-5 (R)-3-(4-Bromo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile (3R)-3-(4-bromo-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile 1H-Pyrazole-1-propanenitrile, 4-bromo-beta-cyclopentyl-, (betaR)- 1H-Pyrazole-1-propanenitrile, 4-bromo-b-cyclopentyl-, (bR)- SCHEMBL3004297 DTXSID40738416 CS-B0071 MFCD16038969 F86991 1H-Pyrazole-1-propanenitrile,4-bromo-b-cyclopentyl-,(bR)-
分子式	C11H14BrN3
分子量	268.15
InChI	InChI=1S/C11H14BrN3/c12-10-7-14-15(8-10)11(5-6-13)9-3-1-2-4-9/h7-9,11H,1-5H2/t11-/m1/s1
InChI Key	XXUIJTAHLDUGJF-LLVKDONJSA-N
Canonical SMILES	C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)Br