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CAS No.: 23094-96-4

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Quality Control of [ 23094-96-4 ] Purity: 98% SDS Specification

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Product Details of [ 23094-96-4 ]

CAS No. :	23094-96-4
Formula :	C₇H₆BrClO₃S
M.W :	285.54
SMILES Code :	O=S(C1=CC=C(OC)C(Br)=C1)(Cl)=O
MDL No. :	MFCD03989643
InChI Key :	LTVLATJRJIBHDR-UHFFFAOYSA-N
Pubchem ID :	3863747

Safety of [ 23094-96-4 ]

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

Calculated chemistry of [ 23094-96-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	13
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	53.72
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	51.75 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.11
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.61
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.47
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.97
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.02
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.44

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.46
Solubility	0.0981 mg/ml ; 0.000343 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.35
Solubility	0.129 mg/ml ; 0.00045 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.91
Solubility	0.0348 mg/ml ; 0.000122 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.19 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<0.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.89

Application In Synthesis of [ 23094-96-4 ]

* 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 [ 23094-96-4 ]

[ 23094-96-4 ] Synthesis Path-Downstream 1~29

1
[ 578-57-4 ]
[ 23094-96-4 ]

Yield	Reaction Conditions	Operation in experiment
98%	With chlorosulfonic acid; In dichloromethane; at -5 - 20℃; for 1.5h;	L-BROMO-2-METHOXY-BENZENE (1.87 g, 10.0 mmol) was dissolved in chloroform (5 mL) and the solution was cooled in an ice-salt bath to-5 C to 0 C. The cooled solution was carefully charged with CHLOROSULFONIC acid (2.0 mL, 30.0 mmol) over 30 minutes and the mixture was allowed to warm to room temperature over 1 hour. The mixture then was poured onto chopped ice and transferred to a separatory funnel. The aqueous layer was separated and extracted (X2). The combined organic layers were dried and concentrated to give 3-bromo-4-methoxyphenylsulfonyl chloride (2.80 g, 98%). 3-Bromo-4-methoxyphenylsulfonyl chloride (2.80 g, 9.8 mmol) was dissolved in dichloromethane (30 mL) and the solution was treated with triethylamine (1.76 mL, 12.6 mmol), followed by the dropwise addition of t-butylamine (1.33 mL, 12.6 mmol). The mixture was allowed to stand for 2 hours and then was poured onto a mixture of 5% citric acid solution and dichloromethane. The organic layer was separated and the aqueous layer was extracted with dichloromethane/ (X2). The combined organic layers were dried and concentrated. Crystallization of the crude solid from ethyl acetate/hexane gave 3-BROMO-N- tert-butyl-4-methoxybenzenesulfonamide (2.43 g, 77%)
98%	With chlorosulfonic acid; In chloroform; at -7 - 20℃; for 1.5 - 1.83333h;Product distribution / selectivity;	o-Bromoanisole (1.87 g, 10. OMMOL) was dissolved in chloroform (5 mL) and the solution was cooled in an ice-salt bath to-5 C to 0 C. The solution was carefully charged with CHLOROSULFONIC acid (2.0 mL, 30.0 mmol) over 30 minutes and then allowed to warm to room temperature over 1 hour. The mixture was poured onto chopped ice and transferred to separatory funnel. The organic layer was separated and the aqueous layer was extracted, dried and concentrated to give 3-bromo-4-methoxyphenylsulfonyl chloride (2.80 g, 98%).; REFERENCE 17 N-TERT-BUTYL-4-METHOXY-3- (4, 4,5, 5-TETRAMETHYL- [1, 3,2] DIOXABOROLAN-2-YL) - BENZENESULFONAMIDE [0214] A 500 mL 3-necked flask, equipped with thermometer, overhead stirrer and a 60 mL DROPPING FUNNEL, WAS CHARGED WITH 2-BROMOANISOLE (46.8 G, 0.25 MOL, 1.0 EQ. ) AND ANHYDROUS chloroform (250 mL). The flask was flushed with nitrogen and cooled with a brine-ice cool- bath to an internal temperature of-7C and then chlorosulfonic acid (87.4 g, 0.75 mol, 3.0 EQ.) was added via dropping funnel over 1 hour while maintaining an internal temperature of less THAN-5C. The reaction mixture was stirred for 50 minutes and then poured on to ice (500 g). The mixture was stirred until the ice melted and then the organic layer was separated and washed with water (2 x 200 mL). The combined aqueous layers were backwashed with chloroform (2 x 200 mL) and the combined organic phases were washed with brine and dried (MGS04). [0215] The organic phase was treated at room temperature with triethylamine (87 mL, 63 g, 0.625 MOL, 2.5 EQ. ) AND THEN TERT-BUTYLAMINE (34 ML, 24 G, 0.325 MOL, 1.3 EQ. ). THE REACTION mixture was stirred overnight, cooled in an ice-bath and poured into ice cold 2M hydrochloric acid (500 mL). The organic layer was separated and washed with 2M hydrochloric acid (2 x 250 mL) and brine, dried (MGSO4) and concentrated. Crystallization of the residue from chloroform-hexane gave 3-BROMO-N-TERT-BUTYL-4-METHOXY-BENZENESULFONAMIDE (37.5 g, 47%) as brilliant white crystals. RP-HPLC (10-95S) RT = 3.92 MIN.'H NMR (400 MHz, d6- DMSO): 8 7. 94 (1H, d, J = 2. 4 HZ), 7.77 (1H, dd, J = 8. 8,2. 4 HZ), 7.48 (1H, s), 7.25 (1H, d, 8.8 Hz), 3.92 (3H, s), 1.08 (9H, s). [0216] A mixture OF 3-BROMO-N-TERT-BUTYL-4-METHOXY-BENZENESULFONAMIDE (36.2 g, 112 mmol, 1.0 eq), bis (pinocalto) diborane (30.0 g, 117 mmol, 1.05 EQ.), potassium acetate (33.0 G, 336 MMOL, 3.0 EQ. ) AND PDCL2 (DPPF)-DCM (533 MG, 0.653 MMOL, 5.8 MOL %, IN 115 ML of 1,4-dioxane) was heated at 100 C under nitrogen and then 4,4, 5,5, 4', 4', 5', 5'- OCTAMETHYL- [2, 2'] BI [ [1, 3, 2] DIOXABOROLANYL] (0.35 EQ. ) WAS ADDED TO THE MIXTURE. THE REACTION mixture was heated for 28 hours and then allowed to cool. The mixture was filtered of solids and concentrated. The residue was dissolved in ethyl acetate (500 mL) and the solution was washed with 5% citric acid (3x 200 mL), saturated sodium bicarbonate (3 x 200 mL) and then brine, dried (MGSO4) and concentrated. Purification of product from the residue by silica-gel chromatography, eluting with 10-50% EtOAc/Hex gave N-tert-butyl-4-methoxy-3- (4, 4,5, 5- TETRAMETHYL- [1, 3,2] DIOXABOROLAN-2-YL) -BENZENESULFONAMIDE (30 G, 72%) AS A PALE-ORANGE solid. RP-HPLC (10-95S): RT = 3.17 min.'HNMR (400MHz, d6-DMSO) : 57. 95 (1H, d, J = 2.4 Hz), 7.85 (1H, dd, J = 8.8, 2.4 Hz), 7.36 (1H, s), 7.11 (1H, d, J = 8.8), 3.81 (3H, s), 1.29 (12H, s), 1.07 (9H, s); M/Z (LCMS-ESI): Q+ 310 (boronic acid+Na), 370 (M+H), 392 (M+Na); Q~ 354 (M-Me), 556 (boronic acid anhydride).
97%	With chlorosulfonic acid; In dichloromethane; at 0 - 20℃;Cooling with ice;	A solution of 2-bromoanisole (5.00 g, 26.7 mmol) in CH2Cl2 (100 mL) was cooled on ice. Chlorosulfonic acid (9.3 g, 80 mmol) in CH2Cl2 (100 mL) was added dropwise at 0 C. The reaction mixture was allowed to reach room temperature overnight and was then added slowly to a stirred solution of brine. The organic phase was separated and washed with brine, dried over MgSO4, filtered and concentrated. The intermediate 3-bromo-4-methoxybenzenesulfonyl chloride was obtained in 97% yield (7.33 g). 1H NMR (600 MHz, CDCl3) delta ppm 4.03 (s, 3H) 7.04 (d, J=8.85 Hz, 1H) 7.99 (dd, J=8.85, 2.44 Hz, 1H) 8.22 (d, J=2.44 Hz, 1H). MS (ESI+) m/z 249 [M-Cl]+.

With chlorosulfonic acid; In chloroform; at -10 - 20℃; for 1h;

10 g of 1-bromo-2-methoxybenzene was dissolved in chloroform (56 mL), and then chlorosulfuric acid (11 mL, 3 equivalents) was added thereto at -10 C., followed by stirring at room temperature for 1 hour. The formation of the product was confirmed by TLC, and then the reaction mixture was poured into distilled water under ice-cooling, followed by extraction using ethyl acetate. Thereafter, the organic phase was dried over anhydrous magnesium sulfate, followed by filtration, and thus obtaining as a crude product 14 g of the title compound by vacuum concentration of the filtrate.MS (ESI) m/z: 285 (M+H)+

References: [1]Patent: WO2004/50637,2004,A2 .Location in patent: Page 68-69.
[2]Patent: WO2004/62661,2004,A1 .Location in patent: Page/Page column 24-25; 37-38.
[3]Patent: US2015/25068,2015,A1 .Location in patent: Paragraph 0794.
[4]Journal of the Chemical Society C: Organic,1969,p. 1341 - 1345.
[5]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 485 - 488.
[6]Patent: US2019/322686,2019,A1 .Location in patent: Paragraph 1129; 1130.

2
[ 23094-96-4 ]
[ 23095-03-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	With ammonia; triethylamine; In 1,4-dioxane; dichloromethane; for 2h;	3-Bromo-4-methoxyphenylsulfonyl chloride (2.80 g, 9.8 mmol) was dissolved in dichloromethane (200 mL) and the solution treated with a solution of 0.5 M ammonia in dioxane (100 mL) and triethylamine (5 mL) for 2 hours. The reaction mixture was poured onto a mixture consisting of a 5% citric acid solution and dichloromethane. The organic layer was separated and the aqueous layer was extracted dichloromethane. The extracts were dried and concentrated to give 3-bromo-4-methoxyphenylsulfonamide (2.65 g, 100%).
	With ammonia; triethylamine; In 1,4-dioxane; dichloromethane; at 0 - 20℃; for 2h;	14 g of <strong>[23094-96-4]3-bromo-4-methoxybenzenesulfonyl chloride</strong> obtained in Reference Example 11(a) was dissolved in dichloromethane (1000 mL), and then 0.5 M ammonia solution in 1,4-dioxane (518 mL) and triethylamine (26 mL) were added thereto at 0 C., followed by stirring at room temperature for 2 hours. The formation of the product was confirmed by TLC, and 5% aqueous solution of citric acid was added to stop the reaction, followed by extraction using ethyl acetate. Thereafter, the organic phase was dried over anhydrous magnesium sulfate, followed by filtration, and thus obtaining 11.4 g of the title compound as a crude product by vacuum concentration of the filtrate.MS (ESI) m/z: 266 (M+H)+

References: [1]Patent: WO2004/62661,2004,A1 .Location in patent: Page/Page column 25.
[2]Patent: EP3636637,2020,A1 .Location in patent: Paragraph 0428.
[3]Journal of the Chemical Society C: Organic,1969,p. 1341 - 1345.
[4]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 485 - 488.
[5]Patent: US2019/322686,2019,A1 .Location in patent: Paragraph 1131; 1132.

3
[ 23094-96-4 ]
[ 23094-97-5 ]

References: [1]Journal of the Chemical Society C: Organic,1969,p. 1341 - 1345.

4
[ 23094-96-4 ]
3-Brom-4-methoxy-benzolsulfonsaeureazid [ No CAS ]

References: [1]Journal of the Chemical Society C: Organic,1969,p. 1341 - 1345.

5
[ 23094-96-4 ]
[ 62-53-3 ]
[ 170288-10-5 ]