Cas 149949-01-9,2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester

149949-01-9

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Basic information

Product Name: 2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester
Synonyms: 2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester;6(S)-Hydroperoxy SiMvastatin
CAS NO:149949-01-9
Molecular Formula: C25H38O7
Molecular Weight: 450.56502
EINECS: N/A
Product Categories: Chiral Reagents;Heterocycles;Impurities;Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals;Chiral Reagents, Heterocycles, Impurities, Inhibitors, Pharmaceuticals, Intermediates & Fine Chemicals
Mol File: 149949-01-9.mol

Chemical Properties

Melting Point: N/A
Boiling Point: 626.5±55.0 °C(Predicted)
Flash Point: N/A
Appearance: /
Density: 1.18±0.1 g/cm3(Predicted)
Refractive Index: N/A
Storage Temp.: N/A
Solubility: N/A
PKA: 11.25±0.70(Predicted)
CAS DataBase Reference: 2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester(CAS DataBase Reference)
NIST Chemistry Reference: 2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester(149949-01-9)
EPA Substance Registry System: 2,2-DiMethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-diMethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester(149949-01-9)

Safety Data

Hazard Codes: N/A
Statements: N/A
Safety Statements: N/A
WGK Germany:
RTECS:
HazardClass: N/A
PackingGroup: N/A
Hazardous Substances Data: 149949-01-9(Hazardous Substances Data)

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149949-01-9 Usage

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6(S)-Hydroperoxy Simvastatin is the oxidative degradation product of Simvastatin (S485000).

Check Digit Verification of cas no

The CAS Registry Mumber 149949-01-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,4,9,9,4 and 9 respectively; the second part has 2 digits, 0 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 149949-01:
(8*1)+(7*4)+(6*9)+(5*9)+(4*4)+(3*9)+(2*0)+(1*1)=179
179 % 10 = 9
So 149949-01-9 is a valid CAS Registry Number.

149949-01-9Upstream product

123049-81-0 simvastatin

149949-01-9Downstream Products

133645-46-2 6(S)-hydroxysimvastatin

149949-01-9Relevant academic research and scientific papers

Reactivity of Hydroxymethylglutaryl Coenzyme A (HMG-CoA) Reductase Inhibitors Containing Conjugated Dienes with Phenolic Antioxidants in the Solid-State

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Page/Page column 2-4, (2009/01/24)

The object of this invention was to probe the reactivity of lovastatin, simvastatin, pravastatin, and mevastatin in the solid-state without radical initiators in order to determine the antioxidant that provided the best stability for the statin. Phenolic antioxidants were evaluated.

Autooxidation of simvastatin

Smith,DiMichele,Colwell Jr.,Dezeny,Douglas,Reamer,Verhoeven

, p. 4447 - 4462 (2007/10/02)

Autooxidation of the cholesterol-lowering agent simvastatin in ethylene dichloride solution with an azo-type free-radical initiator was investigated in kinetic studies using HPLC. The primary products were oligomers, with peroxide groups within the backbone chain, and some monomeric epoxides. These and several secondary products were isolated chromatographically and identified spectroscopically. A reaction scheme was proposed in which the oligomers arise from competitive hydrogen abstraction and addition reactions of oligomeric free radicals with simvastatin while the epoxides arise from homolytic peroxide cleavage.

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