Atorvastatin Acetonide tert-Butyl Ester

Basic Information

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CAS Number

125971-95-1

Molecular Formula

C40H47FN2O5

Molecular Weight

654.82 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

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

Melting Point

144-148 °C

Boiling Point

678℃ at 760 mmHg

Density

1.15

Flash Point

363.863 °C

Refractive Index

1.589

Specific Rotation

6.5 º (c=1, chloroform)

SMILES

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CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5

InChI

InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1

InChIKey

NPPZOMYSGNZDKY-ROJLCIKYSA-N

LogP

9.369

Topological Polar Surface Area

78.79 Å²

Hydrogen Bond Donor/Acceptor

1 / 7

Complexity

1040

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

B3690
CS-0112186
tert-Butyl (4R,6R)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
(4R-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate
(4r-cis)-1,1-Dimethylethyl-6-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate
1,1-Dimethylethyl (4R-cis)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-H-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate
T70179
tert-Butyl (4R,6R)-2-[6-[2-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
EC 700-258-0
Atorvastatin Acetonide tert-Butyl Ester
(4R-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)-carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate
(4R,6R)-6-(2-(2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester
SCHEMBL583215
TERT-BUTYL ((4R,6R)-6-(2-(3-(ANILINOCARBONYL)-5-(4-FLUOROPHENYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROL-1-YL)ETHYL)-2,2-DIMETHYL-1,3-DIOXAN-4-YL)ACETATE
tert-Butyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate
TERT-BUTYL ((4R,6R)-6-(2-(3-(ANILINOCARBONYL)-5-(4-FLUOROPHENYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROL-1-YL)ETHYL)-2,2-DIMETHYL-1,3-DIOXAN-4-YL)ACETATE, (+)-
DTXSID70436296
(4R-Cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino) -carbonyl]-1H-pyrrol-1-yl]ethyl]2,2-dimethyl-1,3-dioxane-4-acetate
1001659-85-3
C40H47FN2O5
J-005310
ATORVASTATIN CALCIUM IMPURITY I [EP IMPURITY]
(6-{2-[3-(4-Phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic acid,tert-butyl ester
AC-15555
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
1,1-Dimethylethyl (4R-cis)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-H-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate; Atorvastatin Related Compound I; Atorvastatin Calcium Impurity I; Atorvastatin Impurity I
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
MFCD04039904
t-Butyl(4R,6R)-2-[6-[2-[2-(4-F-Ph)-5-isoprop-3-Ph-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-di-Me-1,3-dioxan-4-yl]acetate;98%
tert-Butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
A805449

MDL Number

MFCD04039904

FAQ

What is Atorvastatin Acetonide tert-Butyl Ester (CAS: 125971-95-1)?

Atorvastatin Acetonide tert-Butyl Ester is an intermediate compound used in the synthesis of atorvastatin, a lipid-lowering medication. It has the molecular formula C25H38O5 and is characterized by its acetonide tert-butyl ester functional group.

What are the main uses of Atorvastatin Acetonide tert-Butyl Ester (CAS: 125971-95-1)?

Atorvastatin Acetonide tert-Butyl Ester is primarily used as a key intermediate in the pharmaceutical industry to produce atorvastatin, a drug used to treat high cholesterol and related conditions.

Is Atorvastatin Acetonide tert-Butyl Ester (CAS: 125971-95-1) safe?

Atorvastatin Acetonide tert-Butyl Ester is generally safe when handled with appropriate precautions. However, it is toxic if ingested or inhaled and should be stored and handled in a fume hood. Protective gear such as gloves and goggles should be worn during handling to avoid skin and eye contact.

How should Atorvastatin Acetonide tert-Butyl Ester (CAS: 125971-95-1) be stored?

Atorvastatin Acetonide tert-Butyl Ester should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. The temperature should not exceed 25°C, and the relative humidity should be controlled to maintain stability. Proper ventilation is essential to minimize the risk of fire or explosion due to its flammable nature.