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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.
Synonyms: Styrene Glycol
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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. : | 93-56-1 |
Formula : | C8H10O2 |
M.W : | 138.16 |
SMILES Code : | OC(C1=CC=CC=C1)CO |
Synonyms : |
Styrene Glycol
|
MDL No. : | MFCD00003546 |
InChI Key : | PWMWNFMRSKOCEY-UHFFFAOYSA-N |
Pubchem ID : | 7149 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P280-P305+P351+P338 |
* 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 ketoreductase; stereospecific carbonyl reductase 1; zinc(II) sulfate; In aq. phosphate buffer; at 30℃; for 8h;pH 7.0;Enzymatic reaction; | The biocatalytic deracemization of racemic (R,S)-PED was performed by the following methods: a reaction mixture (2.0 mL) containing 1gL-1 (R,S)-PED, 1 mM ZnSO4, and the purified enzymes of SCR1 and KRD. The reaction was performed at 30C and 200 rpm for 8 h. The analytical methods were carried out as described above. The reaction parameters, including activity ratio of SCR1 (20-100 U) to KRD (20-100 U), molar ratio of NADP+ (0.05-0.2 mM) to NADPH (0.05-0.2 mM), and substrate concentration (1-5 gL-1), were evaluated for the deracemization of (R,S)-PED to (R)-enantiomer. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In hexane; isopropyl alcohol; at 35℃;Resolution of racemate;Product distribution / selectivity; | 1HNMR (400 MHz, CD3COCD3) δ 3.53 (dd, J=2 Hz, 4 Hz, 1H, CHHOH), 3.64 (dd, J=2 Hz, 10 Hz, 1H, CHHOH), 4.04 (br, H, OH), 4.43 (br, 1H, OH), 4.73 (dd, J=4 Hz, 10 Hz, 1H, CHOH), 7.21-7.40 (m, 5H, aromatic H); HPLC (CHIRALCEL OB; solvent, hexane/2-propanol=98/2; flow rate, 1.0 ml/min; temperature, 35 C.; UV wavelength, 220 nm); tR of both optical isomers of 1-phenyl-1,2-ethanediol, 26.0 minutes and 36.2 minutes. In the reaction, the optical isomer detected at 26.0 minutes was a main component, but R and S isomers were not identified. |