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Merck
CN

SML3030

Atorvastatin calcium salt trihydrate

≥98% (HPLC), HMG-CoA reductase inhibitor, powder

Synonym(s):

(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate, calcium salt (2:1) trihyddrate, [R-(R*, R*)]-2-(4-Fluorophenyl)-β, δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1Hpyrrole-1-heptanoic acid, calcium salt (2:1) trihydrate

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About This Item

Empirical Formula (Hill Notation):
C66H68F2N4O10 · Ca · 3H2O
CAS Number:
344423-98-9
Molecular Weight:
1209.39
UNSPSC Code:
12352200
NACRES:
NA.77

Key Documents

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Product Name

Atorvastatin calcium salt trihydrate, ≥98% (HPLC)

SMILES string

O=C(C1=C(C(C)C)N(CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(C2=CC=C(C=C2)F)=C1C3=CC=CC=C3)NC4=CC=CC=C4.[Ca+2].[3.0H2O]

InChI

1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1

InChI key

SHZPNDRIDUBNMH-NIJVSVLQSA-L

assay

≥98% (HPLC)

form

powder

optical activity

[α]/D -9.0 to -5.0°, c = 0.5 in DMSO

storage condition

protect from light

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

room temp

Quality Level

100

Related Categories

Biochem/physiol Actions

β-Hydroxy β-methylglutaryl-CoA (HMG-CoA) reductase inhibitor.
Atorvastatin calcium salt trihydrate is a specific inhibitor of β-Hydroxy β-methylglutaryl-CoA (HMG-CoA) reductase. HMG-CoA reductase is the enzyme that catalyzes the conversion of HMG-CoA to mevalonate, an early step in cholesterol biosynthesis. Atorvastatin is used in the treatment of hypercholesterolemia.

Storage Class

11 - Combustible Solids

flash_point_f

Not applicable

flash_point_c

Not applicable

target_organs

Liver

pictograms

Health hazardEnvironment
GHS08,GHS09

signalword

Warning

hcodes

H373,H411

Hazard Classifications

Aquatic Chronic 2 - STOT RE 2

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Certificates of Analysis (COA)

Lot/Batch Number
0000353453
0000353452
0000248348
0000353453
0000353452

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B R Krause et al.
Atherosclerosis, 117(2), 237-244 (1995-10-01)
Since inhibitors of HMG-CoA reductase lower plasma triglycerides rather than cholesterol in rats, we compared the triglyceride-lowering activity of lovastatin in rats to that of atorvastatin, a more potent synthetic inhibitor, prior to evaluating these drugs in established animal models

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