O-Methyl Atorvastatin Calcium Salt

Basic Information

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CAS Number

887196-29-4

Molecular Formula

C68H72CaF2N4O10

Molecular Weight

611.75 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]

InChI

InChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/p-2/t2*27-,28-;/m11./s1

InChIKey

WSJYEDNFTDTVCI-GWQGKXOTSA-L

LogP

5.2522000000000055

Topological Polar Surface Area

103.62 Å²

Hydrogen Bond Donor/Acceptor

2 / 7

Complexity

832

Synonyms & References

English

O-Methyl Atorvastatin Calcium Salt
calcium,(3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate
Atorvastatin Impurity 26
Calcium (βR,δR)-2-(4-fluorophenyl)-δ-hydroxy-β-methoxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoate (1:2) (ACI)
(3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxy-3-methoxyheptanoic acid
calcium salt (2:1)
Calcium bis{(3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate}
DTXSID10858014
calcium;(3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate
887196-29-4

MDL Number

MFCD24386564

FAQ

What are the physical and chemical properties of O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4)?

O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4) is a white crystalline powder with a molecular weight of approximately 644.86 g/mol. It is sparingly soluble in water and ethanol but soluble in dimethyl sulfoxide (DMSO). The compound is thermally stable but can react with acids to form calcium salts, which may affect its crystalline structure. It is primarily used in the pharmaceutical industry for cholesterol-lowering treatments.

How is O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4) typically synthesized?

O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4) is typically synthesized through a multi-step process involving the key intermediate atorvastatin, which is then methylated and converted to the calcium salt. Common catalysts include aluminum chloride, and the reaction conditions are optimized for high yield and selectivity. The process involves protection of functional groups to ensure desired regioselectivity.

What industries use O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4)?

O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4) is primarily used in the pharmaceutical industry for the treatment of hyperlipidemia and cardiovascular diseases. It is also of interest in research applications for its potential in studying lipid metabolism and cholesterol regulation. Additionally, it may find applications in biochemistry and molecular biology research.

What precautions should be taken when handling O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4)?

When handling O-Methyl Atorvastatin Calcium Salt (CAS: 887196-29-4), it is important to wear appropriate personal protective equipment (PPE), including gloves and safety goggles. Store the compound in a cool, dry place away from direct sunlight and heat sources. In case of spills, use gloves and a fume hood for safety, and follow the Material Safety Data Sheet (MSDS/SDS) for proper disposal. Always ensure adequate ventilation in the laboratory to prevent inhalation risks.