[ CAS No. 852227-86-2 ] {[proInfo.proName]}

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Quality Control of [ 852227-86-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 852227-86-2 ]

SDS Specification

Alternatived Products of [ 852227-86-2 ]

Product Details of [ 852227-86-2 ]

CAS No. :	852227-86-2	MDL No. :	MFCD07368502
Formula :	C₆H₉ClN₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGEZKPNUNBVVLB-UHFFFAOYSA-N
M.W :	144.60	Pubchem ID :	4961270
Synonyms :

Calculated chemistry of [ 852227-86-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.22
TPSA :	17.82 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.57 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.6 mg/ml ; 0.0943 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	0.951 mg/ml ; 0.00658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Safety of [ 852227-86-2 ]

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:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 852227-86-2 ]

* 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 [ 852227-86-2 ]
Downstream synthetic route of [ 852227-86-2 ]

[ 852227-86-2 ] Synthesis Path-Upstream 1~1

1
[ 57012-20-1 ]
[ 852227-86-2 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 8013 - 8029

[ 852227-86-2 ] Synthesis Path-Downstream 1~14

1
[ 914079-49-5 ]
[ 852227-86-2 ]
3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-1,4,5,6,7,8-hexahydro-quinolin-4-yl)-2-(2,5-dimethyl-2H-pyrazol-3-ylmethoxy)-N,N-dimethyl-benzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 3h;	Example 42 3-Bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-1,4,5,6,7,8-hexahydro-quinolin-4-yl)-2-(2,5-dimethyl-2H-pyrazol-3-ylmethoxy)-N,N-dimethyl-benzenesulfonamide A mixture of the compound described in example 41a (153 mg), potassium carbonate (125 mg), and <strong>[852227-86-2]5-chloromethyl-1,3-dimethyl-1H-pyrazole</strong> (55 mg) in DMF (1.4 ml) was heated at 60 C. for 3 h. The mixture was diluted with 1N hydrochloric acid and extracted with ethyl acetate. The organic layer was dried (MgSO4), filtered and concentrated in vacuo. The residue was purified by preparative HPLC (Method B), then purified by chromatography on aluminum oxide using ethyl acetate as eluent.Yield: 51 mg. MS-ESI: [M+H]+=616.2/618.2; anal. HPLC: Rt=18.40 min. (method 2)
	With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; for 3h;	Example 423-Bromo-5-(3-cvano-2-methyl-5-oxo-7-propyl-l,4,5,6,7,8-hexahvdro-quinolin-4-yl)-2- (2,5-dimethyl-2H-pyrazol-3-vhtauiethoxy)-iV,iV-dimethyl-benzenesulfonamideA mixture of the compound described in example 41a (153 mg), potassium carbonate (125 mg), and 5-chloromethyl-l,3-dimethyl-lH-pyrazole (55 mg) in DMF (1.4 ml) was heated at 60 0C for 3 h. The mixture was diluted with IN hydrochloric acid and extracted with ethyl acetate. The organic layer was dried (MgSO4), filtered and concentrated in vacuo. The residue was purified by preparative EtaPLC (Method B), then purified by chromatography on aluminum oxide using ethyl acetate as eluent.Yield: 51 mg. MS-ESI: [M+Eta]+ = 616.2/618.2; anal. HPLC: Rt = 18.40 min. (method2)

Reference： [1]Patent: US2008/300270,2008,A1 .Location in patent: Page/Page column 33
[2]Patent: WO2006/117370,2006,A1 .Location in patent: Page/Page column 65

3
[ 852227-86-2 ]
[ 100200-99-5 ]
[ 935289-74-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In ISOPROPYLAMIDE; at 140℃; for 18h;	A mixture of nitroguaiacol potassium salt hydrate (1.00 g, 4.83 mmol), <strong>[852227-86-2]5-(chloromethyl)-1,3-dimethyl-1H-pyrazole</strong> (1.0 g. 6.91 mmol) and K2CO3 (14.47 g, 1.99 mmol) in dimethylacetamide (35 mL) was stirred at 140 C. for 18 hours. The mixture was diluted with a solution of sat. NaHCO3, extracted with EtOAc, dried over Na2SO4 and concentrated. The crude product was subjected to ISCO flash chromatography (silica gel/hexane-EtOAc 100:0 to 0:100 gradient) to give the title compound (860 mg) as an off-white solid. Following dissolution in MeOH (150 mL) and addition of 10% Pd/C (150 mg), this nitro aryl ether was reduced by stirring under 50 psi H2 for 3 hours. Filtration and concentration of the filtrate yielded the title compound (660 mg, 58% yield) as an off-white solid. 1H NMR (400 MHz, CHLOROFORM-D) delta ppm 2.18-2.26 (m, 3 H), 3.76-3.84 (m, 3 H), 3.85-3.91 (m, 3 H), 4.87-4.94 (m, 2 H), 5.98-6.04 (m, 1 H), 6.17 (d, 1 H), 6.29 (d, 1 H), 6.73 (d, 1 H). HPLC (Method No.1): 1.69 min. LCMS m/z: 248 (M+H).

Reference： [1]Patent: US2007/93508,2007,A1 .Location in patent: Page/Page column 10

4
[ 852227-86-2 ]
[ 1184870-03-8 ]
[ 1184870-05-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; acetonitrile; at 80℃; for 3h;	Example 11: Preparation of (S)-2-(benzofuran-5-sulfonamido)-3-(4-((l,3- dimethyl-lH-pyrazol-5-yl)methoxy)phenyl)-N,N-diisobutyIpropanamide (159); Compound 235 was prepared following the procedure for Scheme 1 except that instead of Boc-L-3-pyridylalanine N-Boc-L-tyrosine was used as the starting material. To a solution of compound 235 (205 mg, 0.52 mmol) in DMF/acetonitrile (1:1, 8 ml) were added potassium carbonate (359 mg, 2.6 mmol) and 5-chloromethyl-l,3-dimethylpyrazole (90 mg, 0.62 mmol). The mixture was stirred at 80 0C. After 3 hrs, water (7 ml) was added to quench the reaction. The aqueous phase was extracted with EtOAc (10 ml) and the organic layer was washed with brine (10 ml), dried over anhydrous MgSO4 and then concentrated in vacuo. The crude material was purified by flash column chromatography (50% EtOAc in hexanes) to provide compound 236 (200 mg, 77%) as a colorless oil. [M+H]+ 501.2, HPLC purity: >99%.To a solution of compound 236 (200 mg, 0.40 mmol) in dichloromethane (4 ml) was added 4N HCl in dioxane (4 ml). The mixture was stirred for 1 hr at room temperature and concentrated in vacuo. To a solution of the resulting material in dichloromethane (4 ml) was added triethylamine (63 mul, 0.45 mmol) and benzofuran-5- sulfonyl chloride (39 mg, 0.18 mmol). After 30 min, water (5 ml) was added to quench the reaction. The aqueous phase was extracted with dichloromethane (5 ml) and the organic layer was washed with brine (5 ml), dried over anhydrous MgSO4 and then concentrated in <n="79"/>vacuo. The crude material was purified by preparative TLC (EtOAc) to provide compound 159 (71 mg, 80%) as a white solid. [M+H]+ 581.3, HPLC purity: >99%.

Reference： [1]Patent: WO2009/105774,2009,A2 .Location in patent: Page/Page column 77-78

5
[ 852227-86-2 ]
[ 1215177-08-4 ]
[ 1215177-25-5 ]

Yield	Reaction Conditions	Operation in experiment
50%		Example 155-(3-(Cvclopentyloxy)-4-methoxyphenyl)-1-((1.3-dimethylpyrazol-5-yl)methyl)pyrimidin-2- oneKl (1.2 g, 7.2 mmol) was added to a solution of 5-chloromethyl-1 ,3-dimethylpyrazole (415 mg, 2.9 mmol) in DMF (10 mL) and the mixture was stirred at rt for 30 min. IntermediateA (822 mg, 2.9 mmol) followed by NaH (60 % suspention in oil, 287 mg, 7.2 mmol) were added and the mixture was stirred at rt for 1 h. The mixture was quenched with icecold water (20 mL) and extracted with DCM (3x20 mL). The combined extracts were washed with brine (20 mL), dried over Na2SO4 and concentrated. Crystallization from MeCN gave the title compound. Yield and spectroscopic data are listed in Table 1

Reference： [1]Patent: WO2010/29299,2010,A1 .Location in patent: Page/Page column 60; 67

6
[ 936351-54-1 ]
[ 852227-86-2 ]
C₃₂H₄₀BrN₃O₃S [ No CAS ]