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Quality Control of [ 864814-88-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 864814-88-0 ]

Product Details of [ 864814-88-0 ]

CAS No. :	864814-88-0	MDL No. :	MFCD18633257
Formula :	C₁₆H₁₉N₃O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	349.40	Pubchem ID :	-
Synonyms :	RAS2410;4SC-201	Chemical Name :	(E)-3-(1-((4-((Dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide

Safety of [ 864814-88-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 864814-88-0 ]

* 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 [ 864814-88-0 ]

[ 864814-88-0 ] Synthesis Path-Downstream 1~20

2
[ 864814-88-0 ]
[ 104-15-4 ]
[ 934004-12-3 ]

Yield	Reaction Conditions	Operation in experiment
	In water; isopropyl alcohol at 20 - 80℃;	500 mg of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 2.5 ml_ 2-propanol and 2.5 ml_ water. The suspension is heated to 8O0C until the residue is in solution. 327 mg p-toluenesulfonic is added and the solution is cooled to room temperature. The EPO precipitate is filtered and dried. Beige crystals (628 mg) are obtained. The compound contains 1.0 eq p-toluenesulfonic acid/mol.1 H-NMR (200 MHz, d6-DMSO): δ = 2.28 (s, 3 H, Ar-CH3), 2.73 (s, 6 H, 2 CH3), 4.38 (s, 2 H, CH2), 6.17 (d, 1 H, J = 15.7 Hz, CH=CH), 6.60 (bs, 1 H, Ar-H), 7.1 1 (d, 2 H, J = 7.9 Hz, Ar-H), 7.29 (d, 1 H , J = 15.7 Hz, CH=CH), 7.41 (t, 1 H, J = 2.7 Hz, Ar-H), 7.48 (d, 2 H, J = 7.9 Hz, Ar-H), 7.71 (s, 1 H, Ar- H), 7.77 (d, 2 H, J = 8.3 Hz, Ar-H), 8.10 (d, 2 H, J = 8.3 Hz, Ar-H), 9.69 (bs, 1 H, exchangeable-H), 10.61 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 64-65

3
[ 864814-88-0 ]
[ 110-16-7 ]
[ 934004-07-6 ]

Yield	Reaction Conditions	Operation in experiment
	In water	(E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 0.7 equivalent (Z)-but-2-enedioic acid with respect to the free base: 200 mg of the compound, which is obtained according to the procedure a described in Example 10, and 332 mg maleic acid are suspended in 3 ml water. The suspension is heated until the whole residue is dissolved. The solution is cooled in an ice-bath until the product precipitates. The crystals are filtered by suction and the residue(140 mg) is dried in vacuum. Colorless crystals with a melting point of 166-188 0C are obtained. The compound contains 0.7 eq maleic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 63

4
[ 864814-88-0 ]
[ 110-16-7 ]
[ 934004-07-6 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol	(E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 0.5 equivalent (Z)-but-2-enedioic acid with respect to the free base: 200 mg of the compound, which is obtained according to the procedure a described in Example 10, and 332 mg maleic acid are suspended in 3 ml isopropanol. The suspension is heated. The hot suspension is cooled in an ice-bath. The crystals are filtered by suction and the residue (215 mg) is dried in vacuum. Colorless crystals with a melting point of 194-205 0C are obtained. The compound contains 0.5 eq maleic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 63

5
[ 864814-88-0 ]
[ 141-82-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	In water	(E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 1 equivalent malonic acid with respect to the free base:200 mg of the compound, which is obtained according to the procedure a described in Example 10, and 300 mg malonic acid are suspended in 3 ml water. The suspension is heated until the residue is dissolved. The solution is cooled in an ice-bath. The crystals are filtered by suction and the residue (155 mg) is dried in vacuum. Colorless crystals with a melting point of 170-1920C are obtained. The compound contains 1 eq malonic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 63

6
[ 864814-88-0 ]
[ 75-75-2 ]
[ 934004-03-2 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol Sonication;	E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 1.05 equivalent methanesulfonic acid with respect to the free base:275 mg methanesulfonic acid is mixed with 3 ml methanol. This solution is added to 200 mg of the compound, which is obtained according to the procedure a described in Example 10. The suspension is sonicated for 10 seconds and afterwards heated until the residue is dissolved. The solution is cooled in an ice-bath until the product precipitates. The crystals are filtered by suction. The product is recrystallized from 3 ml methanol with 37 μl methanesulfonic acid. The product is filtered and dried in vacuum. Colorless crystals (150 mg) with a melting point of 215-2220C are obtained. The compound contains 1.05 eq methanesulfonic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 61

7
[ 864814-88-0 ]
[ 75-75-2 ]
[ 934004-03-2 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol Sonication;	(E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 1.03 equivalent methanesulfonic acid with respect to the free base: 275 mg methanesulfonic acid is mixed with 3 ml isopropanol. This solution is added to 200 mg of the compound, which is obtained according to the procedure a described in Example 10. The suspension is sonicated for 10 seconds and afterwards heated. The mixture is cooled in an ice-bath until the product precipitates. The crystals are filtered. The residue is treated again with 3 ml isopropanol and 37 μl methanesulfonic acid at elevated temperatures. The precipitate is filtered and dried in vacuum. EPO Colorless crystals (200 mg) with a melting point of 217-220° are obtained. The compound contains 1.03 eq methanesulfonic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 61-62

8
[ 864814-88-0 ]
[ 75-75-2 ]
[ 934004-03-2 ]

Yield	Reaction Conditions	Operation in experiment
	In water; isopropyl alcohol Sonication;	(E)-3-[1-(4-Dimethylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy-acrylamide; compound with about 0.99 equivalent methanesulfonic acid with respect to the free base: 275 mg methanesulfonic acid is mixed with 2ml isopropanol and 600 μl water. This solution is added to 200 mg of the compound, which is obtained according to the procedure a described in Example 10. The suspension is sonicated for 10 seconds and afterwards heated until the residue is in solution. The solution is cooled in an ice-bath until the product precipitates. The prepicitate is filtered and washed with 2 ml isopropanol and 600 μl water. Colorless crystals (190 mg) with a melting point of 218-2220C are obtained. The compound contains 0.99 eq methanesulfonic acid/mol.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 62

9
[ 864814-88-0 ]
[ 75-75-2 ]
[ 934004-03-2 ]

Yield	Reaction Conditions	Operation in experiment
	In water; acetone Heating / reflux;	10 g of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 180 ml_ acetone and 20 ml_ water. The suspension is heated to reflux and 3.7 ml_ methansulfonic acid is added. After cooling to room temperature the suspension is filtered, washed with acetone (3 x 20 ml_) and dried. 10.9 g is obtained as beige solid. The compound contains 1.0 eq methansulfonic acid.1 H-NMR (200 MHz, d6-DMSO): δ = 2.33 (s, 3 H, CH3), 2.74 (s, 6 H, 2 CH3), 4.38 (bs, 2 H, CH2), 6.18(d, 1 H, J = 15.5 Hz, CH=CH), 6.61 (bs, 1 H, Ar-H), 7.29 (d, 1 H, J = 15.5 Hz, CH=CH), 7.41 (m, 1 H,Ar-H), 7.71 (bs, 1 H, Ar-H), 7.78 (d, 2 H, J = 9.1 Hz, Ar-H), 8.10 (d, 2 H, J = 9.1 Hz, Ar-H), 8.92 (bs, 1H, exchangeable-H), 9.76 (bs, 1 H, exchangeable-H), 10.62 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 62

10
[ 864814-88-0 ]
[ 57-10-3 ]
[ 934004-13-4 ]

Yield	Reaction Conditions	Operation in experiment
	In water; isopropyl alcohol at 20 - 80℃;	500 mg of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 2.5 ml_ 2-propanol and 2.5 ml_ water. The suspension is heated to 8O0C until the residue is in solution. 441 mg palmitic is added and the solution is cooled to room temperature. The precipitate is filtered and dried. Beige crystals (422 mg) are obtained. The compound contains 1.0 eq palmitic acid/mol.1 H-NMR (200 MHz, d6-DMSO): δ = 0.85 (m, 3 H, CH3), 1.24 (bs, 24 H, 12 CH2), 1.48 (m, 2 H, CH2), 2.14 (s, 6 H, 2 CH3), 2.18 (t, 2 H, J = 7.8 Hz, CH2CO2), 3.48 (s, 2 H, CH2), 6.15 (d, 1 H, J = 15.5 Hz, CH=CH), 6.57 (bs, 1 H, Ar-H), 7.29 (d, 1 H, J = 15.5 Hz, CH=CH), 7.37 (m, 1 H, Ar-H), 7.57 (d, 2 H, J = 8.2 Hz. Ar-H), 7.69 (bs, 1 H, Ar-H), 7.93 (d, 2 H, J = 8.2 Hz, Ar-H), 10.58 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 65

11
[ 864814-88-0 ]
[ 594-45-6 ]
[ 934004-09-8 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butyl methyl ether; acetone for 1h;	Salt of (E)-3-[1-(4-dimethylaminomethyl-benzenesulfonyl)-1H-pyrrol-3-yl]-N-hydroxy-acrylamide with ethanesulfonic acid EPO 500 mg of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 2.5 ml_ acetone and 2.5 ml_ TBME. 140 μl_ ethanesulfonic acid is added and the suspension is stirred for 1 h. The suspension is filtered, the filter cake is suspended in 5 ml_ acetone and stirred for 5 h. The suspension is filtered and dried. Violet crystals (400 mg) are obtained. The compound contains 1.0 eq ethanesulfonic acid/mol.1 H-NMR (200 MHz, d6-DMSO): δ = 1.06 (t, 3 H, J = 7.2 Hz, CH3), 2.39 (q, 2 H, J = 7.2 Hz, CH2), 2.73 (s, 6 H, 2 CH3), 4.38 (bs, 2 H, CH2), 6.18 (d, 1 H, J = 15.0 Hz, CH=CH), 6.61 (bs, 1 H, Ar-H), 7.29 (d, 1 H, J = 15.0 Hz, CH=CH), 7.40 (m, 1 H, Ar-H), 7.71 (bs, 1 H, Ar-H), 7.78 (d, 2 H, J = 8.7 Hz, Ar-H), 8.10 (d, 2 H, J = 8.7 Hz, Ar-H), 9.13 (bs, 1 H, exchangeable-H), 10.62 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 63-64

12
[ 864814-88-0 ]
[ 120-18-3 ]
[ 934004-11-2 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butyl methyl ether; acetone for 1h;	500 mg of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 2.5 ml_ acetone and 2.5 ml_ TBME. 521 mg naphthalene-2-sulfonic acid in 1.0 ml_ acetone is added and the suspension is stirred for 1 h. The suspension is filtered and dried. Violet crystals (580 mg) are obtained. The compound contains 1.0 eq naphthalene-2-sulfonic acid/mol. 1 H-NMR (200 MHz, d6-DMSO): δ = 2.72 (s, 3 H, CH3), 2.74 (s, 3 H, CH3), 4.38 (d, 2 H, J = 4.5 Hz, CH2), 6.17 (d, 1 H, J = 16.2 Hz, CH=CH), 6.60 (bs, 1 H, Ar-H), 7.29 (d, 1 H, J = 15.0 Hz, CH=CH), 7.40 (m, 1 H, Ar-H), 7.52 (m, 2 H, Ar-H), 7.67 - 8.00 (m, 7 H, Ar-H), 8.05 - 8.17 (m, 3 H, Ar-H), 9.72 (bs, 1 H, exchangeable-H), 10.61 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 64

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water; isopropyl alcohol Heating / reflux;	10.b According to preferred procedure, the title compound can be obtained as follows:704 mg of the compound, which is obtained according to the procedure a described in Example 10, is suspended in 1.8 ml_ isopropanol and 1.8 ml_ water. The suspension is heated to reflux until the residue is dissolved. 1.9 ml_ aqueous sodium hydroxide solution (1 mol/l) is added and the solution is EPO cooled to 50C. The crystals are filtered by suction and the residue is dried by vacuum. Offwhite crystals (601 mg) of (E)-3-[1-(4-Dimetylaminomethyl-benzenesulfonyl)-1 H-pyrrol-3-yl]-N-hydroxy- acrylamide are obtained.1 H-NMR (200 MHz, d6-DMSO): δ = 2.13 (s, 6 H, 2 CH3), 3.46 (s, 2 H, CH2), 6.15 (d, 1 H, J = 16.1 Hz, CH=CH), 6.57 (bs, 1 H, Ar-H), 7.29 (d, 1 H, J = 16.1 Hz, CH=CH), 7.37 (m, 1 H, Ar-H), 7.56 (d, 2 H, J = 8.8 Hz, Ar-H), 7.69 (s, 1 H, Ar-H), 7.93 (d, 2 H, J = 8.8 Hz, Ar-H), 8.93 (bs, 1 H, exchangeable-H), 10.58 (bs, 1 H, exchangeable-H)

14
[ 864814-88-0 ]
[ 1187075-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In methanol; water Heating / reflux;	Form A polymorph of a hydrochloride salt of (E)-3-[1-(4-Dimetylaminomethyl-benzenesulfonyl)-1 H- pyrrol-3-yl]-N-hydroxy-acrylamide: a.) Form A polymorph with about 1.0 equivalent hydrochloric acid with respect to the free base:200 mg of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in aqueous hydrochloric acid (30ml, 1 M) with a drop of methanol by heating. Now it is cooled quickly by means of an ice bath. During the cooling procedure pale pink crystals are formed. The product is filtrated and dried under vacuum.Melting point: 215-219 0C.Content of HCI: 0.95 HCI/molYield: 99 mg (pale pink crystals, cube form)X-ray powder diffraction pattern: characteristic peaks of this compound are substantially summarized in Table A and substantially shown in Fig. Aa given later in this application.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 48

15
[ 864814-88-0 ]
[ 1187075-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In ethanol; water Heating / reflux;	Form A polymorph with about 0.9 equivalent hydrochloric acid with respect to the free base:200 mg of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in aqueous hydrochloric acid (30ml, 1 M) with a drop of ethanol by heating. Now is added slowly isopropyl ether (15ml). There are formed two phases. This mixture is evaporated at 40 0C.During the evaporation process there are formed slowly crystals. Now the evaporation is stopped and the mixture is cooled to room temperature. The product is filtrated and dried under vacuum.Melting point: 216-217 0C; Content of HCI: 0.85 HCI/mol; Contains ca. 4.4 % wt water;Yield: 139 mg (pale yellow crystals, plat form);X-ray powder diffraction pattern: characteristic peaks of this compound are substantially summarized in Table A and substantially shown in Fig. Ab given later in this application;Differential Scanning Calorimetry: thermoanalytical properties of this compound are substantially summarized in Table C given later in this application.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 49

16
[ 864814-88-0 ]
[ 1187075-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In methanol; water Heating / reflux;	Form B polymorph of a hydrochloride salt of (E)-3-[1-(4-Dimetylaminomethyl-benzenesulfonyl)-1 H- pyrrol-3-yl]-N-hydroxy-acrylamide: a.) Form B polymorph with about 1.0 equivalent hydrochloric acid with respect to the free base:200 mg of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in aqueous hydrochloric acid (30ml, 1 M) with a drop of methanol by heating. During cooling overnight to room temperature pale pink crystals are formed. The crystals are filtered and dried under vacuum. Melting point: 224-226 0C; Content of HCI: 0.96 HCI/mol;Yield: 137 mg (pale pink crystals, split form);X-ray powder diffraction pattern: characteristic peaks of this compound are substantially summarized in Table B and shown in Fig. B given later in this application;Differential Scanning Calorimetry: thermoanalytical properties of this compound are substantially summarized in Table D given later in this application.

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 49

17
[ 864814-88-0 ]
[ 1187075-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In methanol; water; acetone Heating / reflux;	200 mg of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in hydrochloric acid (20ml, 1 N), acetone (5 ml) and methanol (1 ml) by heating. After cooling overnight the solution was evaporated. During evaporation crystals are formed and the evaporation process is stopped. The mixture is cooled overnight to ambient temperature and the resulting crystals are collected by suction and dried in vacuum. Melting point: 217-220 0C.Content of HCI: 1.02 HCI/mol; Contains 0.82 % wt water;Yield: 131 mg (pale grey white solids).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 49

18
[ 864814-88-0 ]
[ 1187075-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: (E)-3-[1-(4-dimethylaminomethylbenzenesulfonyl)-1H-pyrrol-3-yl]-N-hydroxyacrylamide With hydrogenchloride In methanol; water Stage #2: With sodium hydroxide In methanol; water	2,04 g of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in hydrochloric acid (1 M) and methanol (11, ration 1 :1 ). Then the solution is neutralized with sodium hydroxide solution (10N). This solution is lyophylized. The resulting solid is suspended extensively in ca. 100 ml of water. The crystals are collected by suction and dried in vacuum.Melting point: 217-219 0C.Content of HCI: 0.33 HCI/mol; Contains 3.9 % wt water;Yield: 534 mg (white solid).
	With hydrogenchloride In ethanol; water Heating / reflux;	200 mg of the compound, which is obtained according to the procedure a described in Example 10, is dissolved in hydrochloric acid (30ml, 1 N) and a drop of ethanol by heating. During cooling to room temperature overnight crystals are obtained. The crystals are collected and dried under vacuum.Melting point: 219-221 0C; Content of HCI: 0.74 HCI/mol;Yield: 110 mg (pale pink crystals).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 50
[2]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - WO2007/39403, 2007, A1 Location in patent: Page/Page column 50

19
[ 864814-88-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In water Sonication;	1500 mg of the compound, which is obtained according to the procedure a described in Example 10, is suspended in 25 ml water with pH 11 (adjusted with NaOH). The suspension is first sonicated for 10 seconds and subsequently heated until the substance is in solution. The reaction is immediately cooled in an ice-bath. The precipitated solid is filtered and dried overnight in vacuum. Colorless crystals (800 mg) are obtained with a melting point of 193-200 0C.

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 60-61

20
[ 864814-88-0 ]
[ 98-11-3 ]
[ 934004-10-1 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butyl methyl ether; acetone for 1h;	500 mg of the compound, which is obtained according to the procedure b described in Example 10, is suspended in 2.5 ml_ acetone and 2.5 ml_ TBME. 301 mg benzenesulfonic acid in 1.0 ml_ acetone is added and the suspension is stirred for 1 h. The suspension is filtered and dried. Violet crystals (647 mg) are obtained. The compound contains 1.0 eq benzenesulfonic acid/mol.1 H-NMR (200 MHz, d6-DMSO): δ = 2.73 (s, 3 H, CH3), 2.74 (s, 3 H, CH3), 4.38 (d, 2 H, J = 4.7 Hz, CH2), 6.17 (d, 1 H, J = 15.3 Hz, CH=CH), 6.60 (bs, 1 H, Ar-H), 7.22 - 7.37 (m, 4 H, 3 Ar-H, CH=CH), 7.40 (t, 1 H, J = 2.7 Hz, Ar-H), 7.59 - 7.65 (m, 2 H, Ar-H), 7.71 (bs, 1 H, Ar-H), 7.76 (d, 2 H, J = 8.6 Hz, Ar-H), 8.10 (d, 2 H, J = 8.6 Hz, Ar-H), 9.69 (bs, 1 H, exchangeable-H), 10.61 (bs, 1 H, exchangeable-H)

Reference： [1]Current Patent Assignee: 4 SC AG - WO2007/39404, 2007, A1 Location in patent: Page/Page column 64

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[ 864814-88-0 ]

A336907[ 1187075-34-8 ]

(E)-3-(1-((4-((Dimethylamino)methyl)phenyl)sulfonyl)-1H-pyrrol-3-yl)-N-hydroxyacrylamide hydrochloride

Reason: Free-salt

Ghs Precautionary Statements

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P231	Handle under inert gas.
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Code	Phrase
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 864814-88-0 ] {[proInfo.proName]}

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[ 864814-88-0 ] Synthesis Path-Downstream 1~20

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