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Type | HazMat fee for 500 gram (Estimated) |
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Structure of 65451-89-0
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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.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 65451-89-0 |
Formula : | C10H15NO2 |
M.W : | 181.23 |
SMILES Code : | C[C@H](N)C1=CC=C(OC)C(OC)=C1 |
MDL No. : | MFCD06761896 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H302-H315-H318 |
Precautionary Statements: | P264-P270-P280-P302+P352-P305+P351+P338-P310-P330-P332+P313-P362-P501 |
Class: | 8 |
UN#: | 2735 |
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 |
---|---|---|
With 1,3-dimethylbarbituric acid;tris(dibenzylideneacetone)dipalladium(0) chloroform complex; triphenylphosphine; In dichloromethane; for 3h;Heating / reflux; | D. A 50-mL round bottom flask was charged with Compound 18d (0.40 g, 1.53 mmol) and dichloromethane (8.0 ml_). Pd2(dba)3- CHCI3 (0.16 g, 0.15 mmol), triphenylphosphine (0.16 g, 6.1 mmol), and 1 ,3-dimethylbarbituric acid (0.79 g, 5.06 mmol) were added and the mixture was heated to reflux for 3 h. The mixture was cooled to room temperature, transferred to a separatory funnel, and extracted with 1 N HCI (50 ml_). The aqueous layer was basified with 3N NaOH and extracted with ethyl acetate (200 ml_). The organic layer was dried with MgSO4 and filtered through Celite to give Compound 18e as a white solid. 1H NMR (300 MHz, CDCI3) δ 6.74-6.85 (m, 3 H), 3.96-4.08 (m, 1 H), 3.83 (m, 3 H), 3.80 (m, 3 H), 1.87-1.97 (bs, 2 H), and 1.31 (d, J = 6.6 Hz, 3 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | at 100 - 150℃;Green chemistry; | General procedure: An amount of 327.43 mg (1.1 mmol) of phthalic anhydrideand 243.56 mg (1 mmol) of phenylethylamine were placedinto a 50-mL round-bottom flask. The mixture was stirredand heated to gentle boil 100-150 C for 5-10 min. Thereaction was cooled at room temperature and monitored byTLC. Then the appropriate solvent (40 mL) was added andthe reaction was sonicated until a white powder formed. Theprecipitate was filtered, dissolved in acetone and precipitatedagain with water (pH 13). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | at 150℃;Green chemistry; | General procedure: An amount of 433.80 mg (1.6435 mmol) of α,α′-dibromo-oxyleneand 199.16 mg (1.6435 mmol) phenylethylaminewere placed into a 50-mL round-bottom flask. The mixturewas stirred and heated to gentle boil 150-250 C for 5-10min. The reaction was cooled at room temperature andmonitored by TLC. Afterwards, ethyl acetate (40 mL) wasadded and the reaction was sonicated until a white powder(hydrobromide) formed. The precipitate was filtered andwashed twice with acetone. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | With lipase B from Candida antarctica immobilized on acrylic beads; In toluene; at 30℃; for 8h;Resolution of racemate; Enzymatic reaction; | General procedure: Into a screw cap reaction vial were added a mixture of dry toluene (1.0 mL), immobilized CaLB enzyme (15.0 mg, CaLB-CV-T2-150), the corresponding racemic amine rac-1a-d (0.778 mmol) and the corresponding isopropyl 2-alkoxyacetate 2A-D (1.0 equiv., 0.778 mmol). The reaction mixture was shaken (750 rpm) at 30 C and monitored by taking samples (20 mL) after different reaction times (0.25, 0.5, 1, 2, 3, 4, 6, 8 h). After 8 h, the reactions were worked up. |
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