Atorvastatin calcium supplier | CasNO.134523-03-8

Name
Atorvastatin calcium
EINECS 200-659-6
CAS No. 134523-03-8
Article Data75
CAS DataBase
Density
Solubility
Melting Point 176-178 °C
Formula C₆₆H₆₈CaF₂N₄O₁₀
Boiling Point 722.2 °C at 760 mmHg
Molecular Weight 1155.36
Flash Point 390.6 °C
Transport Information
Appearance White Crystalline Powder
Safety 26-36
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-rel-;Atorvastatin calcium [USAN];Lipitor (TN);Atorvastatin Calcium (amorphous);calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoate;(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid;CI-981;(1betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid;Atorvastatin (R*,R*);Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2);Atrovastatin;(3R,5R)-7-[2-(4-Fluorophenyl)-5-Isopropyl-3-Phenyl-;
PSA 229.24000
LogP 10.10380

Synthetic route

: atorvastatin lysine

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In ethanol; water at 0 - 40℃;	98%
With calcium acetate In water; acetone at 15 - 20℃; for 1h;	88%

: 125971-95-1
tert-butyl (4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: tert-butyl (4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate With hydrogenchloride; methanol; water at 35℃; for 3h; Stage #2: With calcium hydroxide In methanol; water; toluene at 70℃; for 2h; Stage #3: In methanol; water at 20 - 78℃; for 24.25h;	96%
Stage #1: tert-butyl (4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate With hydrogenchloride; water In methanol at 15 - 30℃; for 12h; Stage #2: With sodium hydroxide In methanol; water at 25 - 30℃; for 6h; pH=12; Stage #3: With hydrogenchloride; calcium acetate Product distribution / selectivity; more than 3 stages;	93.94%
Stage #1: tert-butyl (4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate With hydrogenchloride; water In methanol at 15 - 30℃; for 10 - 12h; Stage #2: With sodium hydroxide In methanol; water at 25 - 30℃; for 4 - 6h; pH=~ 12; Stage #3: With hydrogenchloride; calcium acetate Product distribution / selectivity; more than 3 stages;	86.5%

: 125995-03-1
atorvastatin lactone

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: atorvastatin lactone With calcium hydroxide In tetrahydrofuran; water at 45 - 50℃; for 2h; Stage #2: In dichloromethane; di-isopropyl ether at 10 - 15℃; for 0.25h; Product distribution / selectivity;	95.1%
Stage #1: atorvastatin lactone With sodium hydroxide In methanol; water at 25 - 50℃; for 2h; Stage #2: With hydrogenchloride In water pH=7.8 - 8.2; Stage #3: With calcium acetate In methanol; water at 25 - 30℃; Product distribution / selectivity;	92.21%
Stage #1: atorvastatin lactone With calcium hydroxide In tetrahydrofuran; water at 45 - 50℃; for 2h; Stage #2: In methanol at 40 - 45℃; Product distribution / selectivity;	91.82%

: 1035205-25-4
(3R,5R)-isopropyl 7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: (3R,5R)-isopropyl 7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate With sodium hydroxide In methanol; water at 50℃; for 1h; Stage #2: With calcium chloride monohydrate In methanol; water at 20℃; for 1h;	94%
Stage #1: (3R,5R)-isopropyl 7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate With sodium hydroxide In methanol; water at 20℃; for 1h; Stage #2: With calcium chloride In methanol; water at 20℃; for 1h;	90%

: 134523-01-6
atorvastatin sodium

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In water at 20℃; for 2h;	93%
With calcium acetate In methanol; water at 60 - 65℃; for 2h; Industrial scale;	85.4%
With calcium acetate In water at 13 - 63℃;

: C33H34FN2O5(1-)*Li(1+)

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In water at 52℃; for 17h; Reagent/catalyst; Solvent;	92%

: 345891-62-5
(3R,5R)-methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: (3R,5R)-methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate With sodium hydroxide In methanol at 0℃; for 0.5h; Stage #2: With calcium acetate In methanol at 0℃; for 1h;	91%

: 2C33H32FN2O4(1-)*Ca(2+)

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium hydroxide In water; acetone at 20 - 50℃; Product distribution / selectivity;	90%

: 1112262-71-1
2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid isopropyl ester

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid isopropyl ester With hydrogenchloride In methanol; water at 25℃; for 3h; Stage #2: With sodium hydroxide In methanol; water at 25 - 38℃; Stage #3: With calcium acetate In water at 58℃; for 1h; Product distribution / selectivity;	90%
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid isopropyl ester With hydrogenchloride In methanol; water at 25 - 37℃; Stage #2: With sodium hydroxide In methanol; water at 25 - 30℃; pH=> 12; Product distribution / selectivity;
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid isopropyl ester With hydrogenchloride In methanol; water at 25 - 37℃; Stage #2: With sodium hydroxide In methanol; water at 30℃; for 2h; pH=12.2; Stage #3: With calcium acetate In tert-butyl methyl ether; water at 45 - 58℃; pH=8.6 - 8.8; Product distribution / selectivity;
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid isopropyl ester With hydrogenchloride; methanol; water at 25 - 27℃; for 2h; Stage #2: With sodium hydroxide In methanol; water at 25 - 30℃; for 2h; pH=< 12; Further stages;

: 134523-02-7
[R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid potassium

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In water at 20℃; for 2h;	89%

: atorvastatin arginine

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In water; isopropyl alcohol at 15 - 20℃; for 1h;	88%

: 62-54-4
calcium acetate

: 134523-00-5
atorvastatin

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: calcium acetate; atorvastatin In water; acetonitrile at 44℃; for 1.25h; Stage #2: With sodium hydroxide In water at 30 - 70℃; for 9.5h; Product distribution / selectivity;	84.35%

: 1363896-50-7
2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid 1-methylpropyl ester

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid 1-methylpropyl ester With hydrogenchloride; water In methanol at 25 - 30℃; for 3.16667h; Stage #2: With sodium hydroxide In methanol; water at 25 - 38℃; Stage #3: With calcium acetate In water at 48 - 58℃; for 2h;	73%
Stage #1: 2-((4R,6R)-6-(2-(3-(phenylcarbamoyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid 1-methylpropyl ester With hydrogenchloride In methanol; water at 25℃; for 3.16667h; Stage #2: With calcium acetate In water at 35 - 58℃; for 5h;	73%

: calcium hydroxide

: 697266-20-9
(4R-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]pyrrol-1-yl]ethyl]-2,2-diisopropyl-1,3-dioxa-2-silacyclohexane-4-acetic acid tert-butyl ester

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: (4R-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]pyrrol-1-yl]ethyl]-2,2-diisopropyl-1,3-dioxa-2-silacyclohexane-4-acetic acid tert-butyl ester With sodium hydroxide In ethanol at 30 - 55℃; for 25h; Stage #2: With hydrogenchloride In ethanol; water at 20℃; pH=2 - 2.5; Stage #3: calcium hydroxide In ethanol; water at 20 - 70℃; for 4h;	56.4%

: C49H51FN2O5Si

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium hydroxide In ethanol; water at 70℃; for 5.5h;	26%

: 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester With sodium hydroxide In methanol; water at 50℃; for 1h; Stage #2: With calcium acetate In water; ethyl acetate at 50℃; for 1h;
Stage #1: (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester With sodium hydroxide; water In acetonitrile at 40 - 45℃; for 2h; Stage #2: With calcium acetate In water; acetonitrile at 40 - 45℃; for 0.5 - 1h; Stage #3: With sodium hydroxide In water; acetonitrile at 70 - 80℃; for 7 - 9h;
Stage #1: (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester With sodium hydroxide In methanol; water Stage #2: With calcium chloride In water at 55 - 60℃; Product distribution / selectivity;

: (6-{2-[2-(4-fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrolidin-1-yl]-ethyl}-2-phenyl-[1,3,2]dioxaborinan-4-yl)-acetic acid ter-butyl ester

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium oxide In methanol; water at 50 - 60℃; for 10h;
With calcium oxide In water; acetonitrile at 50 - 60℃; for 12h;
With calcium oxide In tetrahydrofuran; water at 50 - 60℃; for 8h;

: 134394-98-2
1,1-dimethylethyl (R)-7-<2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-<(phenylamino)carbonyl>-1H-pyrrol-1-yl>-5-hydroxy-3-oxo-1-heptanoate

: 134523-03-8
lipitor

: calcium (3S,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate

A: 581772-29-4
2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid

B: 887196-28-3
C26H24FNO5

C: 887196-27-2
5'-deshydroxy atorvastatin

D: 887196-26-1
3'-deshydroxy atorvastatin

E: 887196-30-7
3-oxo atorvastatin

F: 887470-43-1
C33H35FN2O7

G: 887196-24-9
C40H48FN3O8

H: 2C33H35N2O5(1-)*Ca(2+)*3H2O

I: O-methyl atorvastatin calcium

J: 134523-03-8
lipitor

K: 3-<(4-fluorophenyl)carbonyl>-2-(2-methyl-1-oxopropyl)-N,3-diphenyl-2-oxiranecarboxamide

L: 345891-62-5
(3R,5R)-methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With water In tetrahydrofuran; cyclohexane at 20 - 70℃; for 4.75h; Product distribution / selectivity; Molecular sieve;

...Expand

: 340266-37-7
[R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid; ammonium salt

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In tetrahydrofuran; water for 12h; Product distribution / selectivity;

: 908852-23-3
[R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrole-1-heptanoic acid diisopropylamine salt

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In tetrahydrofuran; water for 6h; Product distribution / selectivity;

: 134523-00-5
atorvastatin

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium acetate In water for 1h; pH=8;
With calcium acetate In water; butanone
With calcium acetate In methanol; water for 1h;

: [R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrole-1-heptanoic acid calcium propylene glycol

A: 4254-15-3
(S)-1,2-Propanediol

B: 4254-14-2
(2R)-propane-1,2-diol

C: 134523-03-8
lipitor

Conditions

Conditions	Yield
at 130 - 140℃; under 1 - 1.5 Torr; Product distribution / selectivity;

...Expand

: 62-54-4
calcium acetate

: 134523-01-6
atorvastatin sodium

: 134523-03-8
lipitor

Conditions

Conditions	Yield
In methanol; water at 13 - 63℃; Product distribution / selectivity;

: 134523-07-2
(-)-(4S)-trans-2-(4-fluorophenyl)-5-(1-methylethyl)-N,3-diphenyl-1-<(tetrahydro-4-hydroxy-2-oxo-2H-pyran-6-yl)ethyl>-1H-pyrrole-4-carboxamide

: 134523-03-8
lipitor

Conditions

Conditions	Yield
With calcium hydroxide; tetrabutylammomium bromide In methanol; water at 50℃; for 5h;

: C39H45FN2O5

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Stage #1: C39H45FN2O5 With hydrogenchloride; water In methanol at 20 - 26℃; for 6h; Stage #2: With water; sodium hydroxide In methanol at 23 - 40℃; pH=12 - 12.5; Stage #3: With calcium acetate In water at 47 - 50℃;

: calcium(II) acetate dihydrate

: atorvastatin sodium

aqueous calcium acetate dihydrate: aqueous calcium acetate dihydrate

: 134523-03-8
lipitor

Conditions

Conditions	Yield
In water; ethyl acetate
In water; ethyl acetate

...Expand

: 1112262-76-6
C13H25NO4

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: Trimethylacetic acid / n-heptane; tetrahydrofuran / Reflux 2.1: hydrogenchloride / water; methanol / 3 h / 25 °C 2.2: 25 - 38 °C 2.3: 1 h / 58 °C View Scheme
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 25 - 30 °C 2.1: cyclohexane; 1-methyl-pyrrolidin-2-one / 80 - 82 °C 3.1: hydrogenchloride / water; methanol / 3 h / 25 °C 3.2: 25 - 38 °C 3.3: 1 h / 58 °C View Scheme

: 1363159-13-0
C2H2O4*C13H25NO4

: 134523-03-8
lipitor

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium pivalate / tert-butyl methyl ether; tetrahydrofuran / 140 h / Reflux 2.1: hydrogenchloride / water; methanol / 3 h / 25 °C 2.2: 25 - 38 °C 2.3: 1 h / 58 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium carbonate / water / 25 °C / pH 10.9 2.1: Trimethylacetic acid / n-heptane; tetrahydrofuran / Reflux 3.1: hydrogenchloride / water; methanol / 3 h / 25 °C 3.2: 25 - 38 °C 3.3: 1 h / 58 °C View Scheme
Multi-step reaction with 4 steps 1.1: sodium carbonate / water / 25 °C / pH 10.9 2.1: isopropyl alcohol / 25 - 30 °C 3.1: cyclohexane; 1-methyl-pyrrolidin-2-one / 80 - 82 °C 4.1: hydrogenchloride / water; methanol / 3 h / 25 °C 4.2: 25 - 38 °C 4.3: 1 h / 58 °C View Scheme

: 71-41-0
pentan-1-ol

: 134523-03-8
lipitor

A: pentyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

B: 125995-03-1
atorvastatin lactone

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.58333h;	A 96% B n/a

...Expand

: 134523-03-8
lipitor

: (1S,5R)-9-(4-fluorophenyl)-11-isopropyl-10-phenyl-1,2,6,7-tetrahydro-3H,5H-1,5-methanopyrrolo[1,2-e][1,5]oxazonin-3-one

Conditions

Conditions	Yield
With hydrogenchloride In water for 5h; Reflux;	96%

: 134523-03-8
lipitor

: 442851-50-5
(S)-5-(4-fluorophenyl)-2-isopropyl-1-(2-(6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-N,4-diphenyl-1H-pyrrole-3-carboxamide

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene for 5h; Reagent/catalyst; Reflux;	95%

: 134523-03-8
lipitor

: 71-36-3
butan-1-ol

: butyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	93%

: 134523-03-8
lipitor

: 134523-00-5
atorvastatin

Conditions

Conditions	Yield
With hydrogenchloride In tert-butyl methyl ether; water	92%
With hydrogenchloride In water; acetonitrile at 20℃; for 0.25h; pH=2.35 - 7;
With sodium hydrogen sulfate In water; ethyl acetate

: 67-56-1
methanol

: 134523-03-8
lipitor

: 345891-62-5
(3R,5R)-methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	90%

: 134523-03-8
lipitor

: 125995-03-1
atorvastatin lactone

Conditions

Conditions	Yield
Stage #1: lipitor With hydrogenchloride In water; ethyl acetate at 4 - 20℃; Stage #2: In toluene for 2.5h; Reflux; Dean-Stark;	88%
With hydrogenchloride In water at 20℃; for 2h;	55%
Stage #1: lipitor With hydrogenchloride In dichloromethane; water Stage #2: With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; Cooling with ice;	2.78 g

: 134523-03-8
lipitor

: atorvastatin hemicalcium salt trihydrate

Conditions

Conditions	Yield
With water In methanol; dichloromethane at 20 - 30℃; for 2h;	85%

: 134523-03-8
lipitor

: [R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid hemicalcium salt monohydrate

Conditions

Conditions	Yield
With water In tetrahydrofuran; methanol at 30 - 50℃; for 9h;	80%

: 64-17-5
ethanol

: 134523-03-8
lipitor

: 1146977-93-6
ethyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	77%

: C9H6Cl2N4O2

: 134523-03-8
lipitor

: C42H40ClFN6O7

Conditions

Conditions	Yield
With potassium iodide In N,N-dimethyl-formamide for 50h;	76.7%

: 112-30-1
1-Decanol

: 134523-03-8
lipitor

: decyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	75%

: 134523-03-8
lipitor

: 107-18-6
allyl alcohol

: 915092-85-2
allyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	74%

: 78-83-1
2-methyl-propan-1-ol

: 134523-03-8
lipitor

A: isobutyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

B: 125995-03-1
atorvastatin lactone

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.58333h;	A 74% B n/a

...Expand

: 111-87-5
octanol

: 134523-03-8
lipitor

: octyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.5h;	73%

: 71-23-8
propan-1-ol

: 134523-03-8
lipitor

A: propyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

B: 125995-03-1
atorvastatin lactone

Conditions

Conditions	Yield
With sulfuric acid at 0 - 20℃; for 2.58333h;	A 70% B n/a

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Atorvastatin calcium Specification

The Atorvastatin calcium, with the CAS registry number 134523-03-8, is also known as CI 981. It belongs to the product categories of Active Pharmaceutical Ingredients; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Atorvastatin. This chemical's molecular formula is C₆₆H₆₈CaF₂N₄O₁₀ and molecular weight is 1155.341726. Its IUPAC name is called calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate. This chemical's classification codes are Antihyperlipidemic; Inhibitor [HMG-CoA reductase]; Reproductive Effect.

Physical properties of Atorvastatin calcium are: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 30.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 166.79 ; (8)ACD/KOC (pH 7.4): 2.83; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Flash Point: 390.6 °C; (13)Enthalpy of Vaporization: 110.74 kJ/mol; (14)Boiling Point: 722.2 °C at 760 mmHg; (15)Vapour Pressue: 6.84E-22 mmHg at 25°C.

When you are using Atorvastatin calcium, please be cautious about it as the following:
Atorvastatin calcium may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)C[C@H](O)C[C@H](O)CCn4c(c(C(=O)Nc1ccccc1)c(c2ccccc2)c4c3ccc(F)cc3)C(C)C.[O-]C(=O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
(2)InChI: InChI=1/2C33H35FN2O5.Ca/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);/q;;+2/p-2/t2*26-,27-;/m11./s1
(3)InChIKey: FQCKMBLVYCEXJB-GMSHLEBUBW

Product Name

Atorvastatin calcium

Synthetic route

Atorvastatin calcium Specification

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