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125971-93-9

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  • (3R,5R)-6-Cyano-3,5-dihydroxy-hexanoic Acid tert-Butyl Ester, Atrovastatin Intermediate A7, 125971-93-9

    Cas No: 125971-93-9

  • USD $ 28.0-45.0 / Kilogram

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125971-93-9 Usage

Chemical Properties

Yellow to Orange Oil

Uses

Intermediate in the production of Atorvastatin.

Check Digit Verification of cas no

The CAS Registry Mumber 125971-93-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,2,5,9,7 and 1 respectively; the second part has 2 digits, 9 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 125971-93:
(8*1)+(7*2)+(6*5)+(5*9)+(4*7)+(3*1)+(2*9)+(1*3)=149
149 % 10 = 9
So 125971-93-9 is a valid CAS Registry Number.
InChI:InChI=1/C11H19NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8-9,13-14H,4,6-7H2,1-3H3/t8-,9-/m1/s1

125971-93-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name (3R,5R)-tert-butyl-6-cyano-3,5-dihydroxyhexanoate

1.2 Other means of identification

Product number -
Other names 3R,5R)-6-Cyano-3,5-dihydroxy-hexanoic Acid tert-Butyl Ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:125971-93-9 SDS

125971-93-9Relevant articles and documents

Enzymatic preparation of t-butyl-6-cyano-(3R, 5R)-dihydroxyhexanoate by a whole-cell biocatalyst co-expressing carbonyl reductase and glucose dehydrogenase

Wu, Xuri,Gou, Xudong,Chen, Yijun

, p. 104 - 110 (2015)

Statins are the most effective drugs for hyperlipidemia-related diseases by competitively inhibiting 3-hydroxy-3-methylglutaryl coenzyme A reductase. Because of the difficulty and environmental concerns associated with chemical preparation of the chiral diols of statin side chains, different biocatalytic approaches have been explored and the two-step bio-reduction process for the introduction of two chiral hydroxyl groups has been industrialized. However, the high costs and poor stability of nicotinamide cofactors in the process was a major limiting factor. In the present study, a whole-cell biocatalyst simultaneously expressing carbonyl reductase and glucose dehydrogenase was constructed. This biocatalyst was then used to synthesize t-butyl-6-cyano-(3R, 5R)-dihydroxyhexanoate via enzymatic reduction of t-butyl-6-cyano-(5R)-hydroxy-3-carboxylhexanoate, which involves in the self-recycling of endogenous cofactors. After systematic optimization, the bioconversion was complete with a productivity of 120 g l-1 day-1 without exogenous addition of cofactors after 7 h at 35 g/L substrate concentration. Thus, the present system has simplified the process and improved the overall efficiency for the preparation of statin side chains.

Co-evolution of activity and thermostability of an aldo-keto reductase KmAKR for asymmetric synthesis of statin precursor dichiral diols

Chen, Yi,Cheng, Feng,Jin, Ling-Jun,Li, Shu-Fang,Qiu, Shuai,Wang, Ya-Jun,Zheng, Yu-Guo

, (2020)

Aldo-keto reductase KmAKR-catalyzed asymmetric reduction offers a green approach to produce dichiral diol tert-butyl 6-substituted-(3R,5R/S)-dihydroxyhexanoates, which are important building blocks of statins. In our previous work, we cloned a novel gene of NADPH-specific aldo-keto reductase KmAKR (WT) from a thermotolerant yeast Kluyveromyces marxianus ZJB14056 and a mutant KmAKR-W297H/Y296W/K29H (Variant III) has been constructed and displayed strict diastereoselectivity towards tert-butyl 6-cyano-(5R)-hydroxy-3-oxohexanoate ((5R)-1) but moderate activity and stability. Herein, to further co-evolve its activity and thermostability, we performed semi-rational engineering of Variant III by using a combinational screening strategy, consisting of tertiary structure analysis, loop engineering, and alanine scanning. As results, the “best” variant KmAKR-W297H/Y296W/K29H/Y28A/T63M (Variant VI) was acquired, whose Km, kcat/Km towards (5R)-1 was 0.66 mM and 210.77 s?1 mM?1, respectively, with improved thermostability (half-life of 14.13 h at 40 °C). Combined with 1.5 g dry cell weight (DCW) L-1 Exiguobacterium sibiricum glucose dehydrogenase (EsGDH) for NADPH regeneration, 4.5 g DCW L-1 Variant VI completely reduced (5R)-1 of up to 450 g L?1 within 7.0 h at 40 °C, yielding the corresponding optically pure tert-butyl 6-cyano-(3R,5R)-dihydroxyhexanoate ((3R,5R)-3, >99.5% d.e.p) with a space–time yield (STY) of 1.24 kg L?1 day?1, and this was the highest level documented in literatures so far on substrate loading and STY of producing (3R,5R)-3. Besides (5R)-1, Variant VI displayed strong activity on tert-butyl 6-chloro-(5S)-hydroxy-3-oxohexanoate ((5S)-2). 4.5 g DCW L-1 Variant VI completely reduced 400 g L?1 (5S)-2, within 5.0 h at 40 °C, yielding optically pure tert-butyl 6-chloro-(3R,5S)-dihydroxyhexanoate ((3R,5S)-4, >99.5% d.e.p) with a STY of 1.34 kg L?1 day?1. In summary, Variant VI displayed industrial application potential in statins biomanufacturing.

Atorvastatin calcium intermediate as well as preparation method and application thereof

-

, (2019/04/04)

The invention discloses an atorvastatin calcium intermediate as well as a preparation method and application thereof. A synthesis process of the intermediate is environmentally-friendly, simple to operate and low in EHS risk; raw materials are easy to obtain; a used chemical reagent is small in toxicity and low in cost; and the synthesis process is a green synthesis process suitable for the industrial production. Moreover, the intermediate provided by the invention is applied to the synthesis of atorvastatin calcium and a key intermediate thereof, the route is relatively short, the yield is high, the industrial production cost of the atorvastatin calcium is effectively reduced, and the atorvastatin calcium intermediate has a relatively high industrial application prospect.

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