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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
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Structure of 594-45-6
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
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CAS No. : | 594-45-6 |
Formula : | C2H6O3S |
M.W : | 110.13 |
SMILES Code : | CCS(=O)(O)=O |
MDL No. : | MFCD00007529 |
InChI Key : | CCIVGXIOQKPBKL-UHFFFAOYSA-N |
Pubchem ID : | 11668 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
Class: | 8 |
UN#: | 2586 |
Packing Group: | Ⅲ |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 20℃; for 2h; | Esylate:; Two equivalents of ethanesulfonic acid were slowly added to 3g of API in 20 mL of THF at room temperature. The resulting suspension was equilibrated for two hours before solids were collected by filtration. Solids were dried under vacuum at 500C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; dichloromethane; ethyl acetate; | E-2-METHOXY-N- (3- {4- [3-METHYL-4- (6-METHYL-PYRIDIN-3-YLOXY)-PHENYLAMINO]-QUINAZOLIN- 6-yl}-allyl)-acetamide free base, prepared according to the method of either Example 1,2 or 3 (3.00 grams) was dissolved in 40mL ethanol and 6mL methylene chloride. 2.05 molar equivalents of ethanesulfonic acid, dissolved in 10ML ethanol, was added to the solution of free base. The solution was concentrated and taken up in a minimal volume of ethanol, then ethyl acetate was added as an nonsolvent until precipitation occurred. The slurry was stirred at ambient temperature over 48 hours and isolated as E-2-METHOXY-N- (3- {4- [3-METHYL-4- (6- methyl-pyridin-3-yloxy)-phenylamino]-quinazolin-6-yl}-allyl)-acetamide diesylate. The diesylate complex was crystalline by PXRD. DSC showed a clean melting onset at 146C and a peak at 149. 5C. Hygroscopicity: 45% (by weight) at 90% relative humidity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 45℃; | Ethanesulfonic acid 95% (104 mg, 0.90 mmol, 1.1 eq) was dissolved in THF (3 mL) at room temperature and was then added dropwise to a stirred solution of <strong>[500287-72-9]Rilpivirine</strong> base form II (0.30 g, 0.82 mmol) in THF (6 mL, 20V) at 45C. Precipitation was observed. The reaction mixture was cooled to room temperature for 30 min and stirring was continued at the same temperature for 17 h. The reaction mixture was then filtered to give the title compound. The filter cake was dried in a vacuum oven at 50C for 17 h. A white solid was obtained. XRD analysis of the solid indicated the same polymorphic form as was identified in the wet material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetone; at 20 - 55℃; for 18.5h; | The esylate salt of SRi can be prepared as follows: 4-(2- (2-(benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-ylamino)ethyl)phenol free base (0.60 gram; 1.40 mmoles) are dissolved in 12 ml acetone at 50 C. Ethanesulfonic acid (0.155 gram; 1.40 mmoles) is added drop wise. The crystallization takes place quickly. The resulting white suspension is allowed to cool over about 30 minutes to room temperature. The suspension is stirred for about 18 hours at room temperature and filtered. The solid is washed with 6 ml acetone inthree portions and dried first for about 3 hours at 50 C./about5210 mbar and then for about 16 hours at 80 C./about 10 mbar.The material has a melting point at about 231 C. with amelting enthalpy of 76 g/J.In another embodiment, the i esylate salt of SRi comprisesthe following powder X-ray diffraction peaks (Angle 2-0):6.3, 9.9, 18.4, 25.3, 26.1; and which in an additional embodiment comprises the following powder X-ray diffraction peaks(Angle 2-0): 6.3, 9.9, 17.1, 17.9, 18.4, 19.0,22.0,25.3,26.1,27.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; ethyl acetate; at 50℃; for 2h; | 1.0gof <strong>[755037-03-7]Regorafenib</strong> added into 10mL of ethyl acetate and 1ml water and after heated up to reflux for clear solution added 0.23g of ethanesulfonic acid. Cooled to room temperature and stirring was continued for 2 hours after precipitation. filtered, the filter cake was wash with 1mL of ethanesulfonicacid, collected the filter cake at 50~80 C dried to constant weight for giving <strong>[755037-03-7]Regorafenib</strong> Ethanesulfonic acid salt crystal form alpha . |
Tags: 594-45-6 synthesis path| 594-45-6 SDS| 594-45-6 COA| 594-45-6 purity| 594-45-6 application| 594-45-6 NMR| 594-45-6 COA| 594-45-6 structure
A713435 [1092929-45-7]
1,2-Ethanedisulfonic Acid hydrate
Similarity: 0.87
A713435 [1092929-45-7]
1,2-Ethanedisulfonic Acid hydrate
Similarity: 0.87
A921370 [5982-56-9]
Ethane-1,2-disulfonic acid dihydrate
Similarity: 0.87
A921370 [5982-56-9]
Ethane-1,2-disulfonic acid dihydrate
Similarity: 0.87
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H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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