[ CAS No. 24134-65-4 ] {[proInfo.proName]}

Name: 24134-65-4|1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-sulfonyl chloride|97%
Brand: Ambeed
SKU: A360017
Rating: 95 (22 reviews)

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Cat. No.: {[proInfo.prAm]}

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Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 24134-65-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 24134-65-4 ]

SDS Specification

Alternatived Products of [ 24134-65-4 ]

Product Details of [ 24134-65-4 ]

CAS No. :	24134-65-4	MDL No. :	MFCD05237674
Formula :	C₉H₉ClN₂O₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAJFTCBEVWPIMK-UHFFFAOYSA-N
M.W :	260.70	Pubchem ID :	3152976
Synonyms :

Calculated chemistry of [ 24134-65-4 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.8
TPSA :	69.45 Å²

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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.476 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.742 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.849 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Safety of [ 24134-65-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 24134-65-4 ]

* 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 [ 24134-65-4 ]

[ 24134-65-4 ] Synthesis Path-Downstream 1~17

3
[ 3097-21-0 ]
[ 24134-65-4 ]

Yield	Reaction Conditions	Operation in experiment
88%	With chlorosulfonic acid; at 20℃; for 5h;	Take 1,3-dimethyl-1,3-dihydro-2H-benzo [d] imidazol-2-one (1.0 g, 6.1 mmol),Add to chlorosulfonic acid and react at room temperature for 5 hours;After the reaction is completed, water is added to precipitate a solid, which is filtered with suction, recrystallized, and filtered with suction, and the filter cake is dried under infrared.A gray solid was obtained with a yield of 88%.
	With chlorosulfonic acid; In dichloromethane; at 0 - 20℃; for 48h;	Under nitrogen atmosphere and anhydrous conditions, chlorosulfonic acid (1 1.3g; 97 mmol) was cooled to 00C and 1 ,3-dimethyl-1 ,3-dihydro-2/-/-benzimidazol- <n="71"/>2-one (3.14g; 19.4 mmol) in 5 ml. of DCM was added slowly dropwise. The resulting solution was allowed to come to room temp, and stir under nitrogen for 2 days. The mixture was concentrated in vacuo then added slowly to crushed ice. The resulting aqueous suspension was filtered, and the residue was washed well with water and dried in vacuo to give 4.35 g of off-white powder. 98% purity by HPLC. LCMS (M+H = 261 ). 1H NMR: delta 7.34 (dd, 1 H), 7.31 (d, 1 H), 7.04 (d, 1 H), 3.31 (s, 3H), 3.30 (s, 3H).

Reference： [1]Patent: CN110776494,2020,A .Location in patent: Paragraph 0049; 0055; 0064-0065
[2]Journal of Enzyme Inhibition and Medicinal Chemistry,2020,vol. 35,p. 330 - 343
[3]Journal of Medicinal Chemistry,2016,vol. 59,p. 419 - 430
[4]Patent: WO2007/127505,2007,A2 .Location in patent: Page/Page column 68-69

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[ 956467-87-1 ]
[ 24134-65-4 ]
[ 956467-51-9 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃;	A solution of lambda/-methyl-lambda/-[2-(methylamino)ethyl]- 3,4-bis(methyloxy)benzenesulfonamide (50 mg; 0.17 mmol), prepared as Example 10a, and DIEA (43 uL; 0.25 mmol) in 2 mL of DCM was treated with 1 ,3-dimethyl-2- oxo-2,3-dihydro-1 /-/-benzimidazole-5-sulfonyl chloride (47 mg; 0.18 mmol). The solution was capped under nitrogen and stirred at room temperature overnight. The reaction was diluted to 10 mL with DCM and washed once each with 1 M NaHSO4, water, and sat'd aq. NaHCO3. The organic phase was dried over Na2SO4 and concentrated in vacuo to give 87 mg of the title compound as white amorphous solid. 92% purity by HPLC. LCMS (M+H = 513). 1 H NMR (DMSO-d6) delta 7.49 (m, 2H), 7.32 (m, 2H), 7.14 (m, 2H), 3.82 (s, 3H), 3.80 (s, 3H), 3.38 (s, 3H), 3.36 (s, 3H), 3.07 (bs, 4H), 2.67 (s, 3H), 2.66 (s, 3H).

Reference： [1]Patent: WO2007/127505,2007,A2 .Location in patent: Page/Page column 69

5
[ 24134-65-4 ]
[ 51639-48-6 ]
[ 1146895-98-8 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7546 - 7559,14

6
[ 24134-65-4 ]
[ 589-21-9 ]
N'-(4-bromophenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonohydrazide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 419 - 430

7
[ 24134-65-4 ]
3-(4-(aminomethyl)benzyl)-7-ethyl-1H-purine-2,6(3H,7H)-dione trifluoroacetic acid salt [ No CAS ]
N-(4-((7-ethyl-2,6-dioxo-1H-purin-3(2H,6H,7H)-yl)methyl)benzyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-sulfonamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 5719 - 5732

8
[ 24134-65-4 ]
[ 88915-26-8 ]
N-((1-benzylpiperidin-4-yl)methyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-sulphonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With triethylamine; In dichloromethane; at 20℃; for 6.0h;	Take 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo [d] imidazole-5-sulfonyl chloride (0.5 g, 1.9 mmol),(1-benzylpiperidin-4-yl) methylamine (0.4 g, 1.9 mmol),Triethylamine (0.4g, 3.8mmol) was added to the eggplant-shaped bottle, and then dichloromethane was added, and the reaction was performed at room temperature for 6 hours;After the reaction, add water, wash with brine 3 times, spin dry, and pass through the column.A white solid was obtained with a yield of 76%.TLC detected one point, there was fluorescence at 254nm and no fluorescence at 365nm.

Reference： [1]Patent: CN110776494,2020,A .Location in patent: Paragraph 0049; 0133-0136
[2]Journal of Enzyme Inhibition and Medicinal Chemistry,2020,vol. 35,p. 330 - 343

9
[ 24134-65-4 ]
(1-(2-methylbenzyl)piperidin-4-yl)methanamine [ No CAS ]
1,3-dimethyl-N-((1-(2-methylbenzyl)piperidin-4-yl)methyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-sulphonamide [ No CAS ]