107430-29-5|2-(Chloromethyl)-6-(trifluoromethyl)-1H-benzo[d]imidazole| Ambeed

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Quality Control of [ 107430-29-5 ] Purity: 95% SDS Specification

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Product Details of [ 107430-29-5 ]

CAS No. :	107430-29-5
Formula :	C₉H₆ClF₃N₂
M.W :	234.61
SMILES Code :	FC(C1=CC=C2C(NC(CCl)=N2)=C1)(F)F
MDL No. :	MFCD08234908
InChI Key :	BETJTXDRGZCHGD-UHFFFAOYSA-N
Pubchem ID :	14096340

Safety of [ 107430-29-5 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H302-H314
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501
Class:	8
UN#:	3261
Packing Group:	Ⅱ

Application In Synthesis of [ 107430-29-5 ]

* 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 [ 107430-29-5 ]

[ 107430-29-5 ] Synthesis Path-Downstream 1~12

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[ 1256492-23-5 ]
[ 107430-29-5 ]
[ 1255517-76-0 ]

References: [1]Biochemical Journal,2010,vol. 431,p. 245 - 255.

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[ 107430-29-5 ]
C₁₄H₁₄ClF₃N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;dmap; In dichloromethane; at 20℃;	To a solution of 0.1 OOg (0.427 mmol) of 2-(chloromethyl)-5-(trifluoromethyl)- lH-benzo[d]imidazole in 4.0 mL of CH2CI2 was added sequentially 0.103 g (0.470 mmol) of (Boc)20, O.OlOg (0.854 μιηο) of DMAP, and 71 μ. (0.512 mmol) of TEA. The reaction mixture was stirred at ambient temperature overnight. The reaction mixture was concentrated in vacuo and the residue partitioned between CH2CI2 and saturated aqueous NaHC03. The layers were separated and the organics dried over Na2S04, filtered and concentration in vacuo. The crude residue was used without further purification.

References: [1]Patent: WO2012/9553,2012,A1 .Location in patent: Page/Page column 50.

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[ 107430-29-5 ]
2-(2-aminoethyl)-N-benzyl-1,3-thiazole-4-carboxamide hydrochloride [ No CAS ]
N-benzyl-2-[2-([5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}amino)ethyl]-1,3-thiazole-4-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
6%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 72.0h;	General procedure: 2-(2-Aminoethyl)-N-[(3-fluoropyridin-2-yl)methyl]-1 ,3-thiazole-4-carboxamide dihydrochloride (103) (2.0 g, 3.96 mmol) was added to a solution of 2-(2-chloroethyl)-1 H-1 ,3-benzodiazole hydrochbride (1.12 g, 5.15 mmol) and DIPEA (10.6 ml, 59.45 mmol) in DMF (60 ml). The reaction mixture was allowed to stir at 3GC for 6 d (reaction was monitored by LCMS). The mixture was concentrated in vacuo and the residue was neutralised using sat. NaHC03 (aq). The aqueous layer was extracted using 4: 1 CHCb / 1 PA (4 x 100 ml) and the combined organic layers were dried (MgS04), filtered and evaporated in vacuo. The crude residue was purified by flash column chromatography (kp-NH, eluting with a gradient of 60-100% EtOAc / heptane followed by 0-20% MeOH / EtOAc) follow by neutral reverse-phase column chromatography (gradient elution 0-60% MeCN / water) to give the title compound (0.173 g, 10%) as a yellow oil. 1 H-NMR (Methanol-d4, 500 MHz): d[ppm]= 8.31 (d, J = 4.6 Hz, 1 H), 8.02 (s, 1 H), 7.57 (t, J = 9.1 Hz, 1 H), 7.45 - 7.40 (m, 2H), 7.36 (dd, J = 8.6, 4.3 Hz, 1 H), 7.17 (dd, J = 6.0, 3.2 Hz, 2H), 4.68 (s, 2H), 3.26 (d, J = 6.8 Hz, 2H), 3.15 - 3.07 (m, 6H) HPLCMS (Method D): [m/z]: 425.1 [M+H]+In a similar fashion to general procedure 7, 2-(2-aminoethyl)-N-benzyl-1 ,3-thiazole-4-carboxamide hydrochloride (104) (100 mg, 336 mmol), 2-(chloromethyl)-5-(trifluoromethyl)-1 H-1 ,3-benzodiazole (E) (155 mg, 369 mmol), K2C03 (232 mg, 1 .68 mmol) and DMF (3 ml) at room temperature for 3 d, gave the title compound (10 mg, 6%) as a brown solid after purification by prep-HPLC (MeCN/Water, 2 mM NH4HCO3), followed by flash column chromatography (eluting with a gradient of MeOH / DCM, 1 :9). 1 H-NMR (DMSO-d6, 500 MHz): d[ppm]= 8.85 (t, J = 6.3 Hz, 1 H), 8.12 (s, 1 H), 7.84 (s, 1 H), 7.67 (d, J = 8.4 Hz, 1 H), 7.45 (d, J = 8.4 Hz, 1 H), 7.30 (d, J = 4.4 Hz, 4H), 7.22 (dt, J = 8.6, 4.2 Hz, 1 H), 4.44 (d, J = 6.4 Hz, 2H), 4.02 (s, 2H), 3.21 - 3.16 (m, 2H), 2.98 (t, J = 6.8 Hz, 2H) HPLCMS (Method B): [m/z]: 460.1 [M+H]+

References: [1]Patent: WO2017/68089,2017,A2 .Location in patent: Page/Page column 202; 205.

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