Product Name

  • Name

    ATORVASTATIN SODIUM

  • EINECS 1806241-263-5
  • CAS No. 134523-01-6
  • Article Data33
  • CAS DataBase
  • Density 1.2±0.1 g/cm3
  • Solubility
  • Melting Point
  • Formula C33H35FN2O5.Na
  • Boiling Point 722.2±60.0 °C at 760 mmHg
  • Molecular Weight 580.632
  • Flash Point 390.6±32.9 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 134523-01-6 (ATORVASTATIN SODIUM)
  • Hazard Symbols
  • Synonyms 1H-Pyrrole-1-heptanoicacid, 2-(4-fluorophenyl)-b,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,monosodium salt, (bR,dR)- (9CI);1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, monosodium salt, [R-(R*,R*)]-;Atorvastatin sodium;
  • PSA 114.62000
  • LogP 5.05190

Synthetic route

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

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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide; water In 1,4-dioxane; tert-butyl methyl ether for 21h; Product distribution / selectivity; Heating / reflux;97.7%
With methanol; sodium hydroxide; water In tert-butyl methyl ether for 21h; Product distribution / selectivity; Heating / reflux;91%
With sodium hydroxide; water; tert-butyl alcohol In tert-butyl methyl ether for 21h; Product distribution / selectivity; Heating / reflux;91%
ethyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
1146977-93-6

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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With water; sodium hydroxide at 20℃; for 15h;89%
lipitor
134523-03-8

lipitor

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Stage #1: lipitor With hydrogenchloride In tetrahydrofuran; water at 20℃;
Stage #2: With sodium hydroxide In methanol; water Heating / reflux;
4-fluorobenzaldehyde
459-57-4

4-fluorobenzaldehyde

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 2) NEt3 / 1) ethyl thiazolium catalyst / or with methyl thiazolium catalyst; 1) EtOH
2: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating
3: aq. HCl / methanol
4: aq. NaOH / methanol
View Scheme
tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
125971-86-0, 125995-13-3

tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating
2: aq. HCl / methanol
3: aq. NaOH / methanol
View Scheme
Multi-step reaction with 3 steps
1: Acidic conditions
2: hydrogenchloride; methanol
3: sodium hydroxide / water
View Scheme
Multi-step reaction with 3 steps
1: Trimethylacetic acid / toluene / 1 h / 105 - 110 °C / Industrial scale
2: hydrogenchloride / methanol; water / 0 - 30 °C / Industrial scale
3: water; sodium hydroxide / methanol / 2.5 h / 0 - 30 °C / Industrial scale
View Scheme
Multi-step reaction with 3 steps
1: Trimethylacetic acid; diisopropylamine; tetra(n-butyl)ammonium hydrogensulfate / 40 h / 78 - 85 °C
2: hydrogenchloride; water / methanol / 25 - 30 °C
3: water; sodium hydroxide
View Scheme
2-((4R, 6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid tert-butyl ester
125971-94-0

2-((4R, 6R)-6-cyanomethyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid tert-butyl ester

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 95 percent / H2, ammonia / Molybdenum doped Raney nickel / methanol / 2585.7 Torr
2: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating
3: aq. HCl / methanol
4: aq. NaOH / methanol
View Scheme
Multi-step reaction with 4 steps
1: hydrogen; nickel; ammonia / methanol
2: Acidic conditions
3: hydrogenchloride; methanol
4: sodium hydroxide / water
View Scheme
Multi-step reaction with 4 steps
1: hydrogen; ammonia / cyclohexane; water / 30 - 40 °C / 3750.38 Torr / Autoclave
2: Trimethylacetic acid; diisopropylamine; tetra(n-butyl)ammonium hydrogensulfate / 40 h / 78 - 85 °C
3: hydrogenchloride; water / methanol / 25 - 30 °C
4: water; sodium hydroxide
View Scheme
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
125971-96-2

2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 75 percent / pivalic acid / toluene; heptane; tetrahydrofuran / Heating
2: aq. HCl / methanol
3: aq. NaOH / methanol
View Scheme
Multi-step reaction with 2 steps
1.1: Trimethylacetic acid / n-heptane / 100 °C
2.1: hydrogenchloride; water / methanol / 25 - 30 °C
2.2: -10 °C
View Scheme
Multi-step reaction with 3 steps
1: Trimethylacetic acid / toluene / 1 h / 105 - 110 °C / Industrial scale
2: hydrogenchloride / methanol; water / 0 - 30 °C / Industrial scale
3: water; sodium hydroxide / methanol / 2.5 h / 0 - 30 °C / Industrial scale
View Scheme
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
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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. HCl / methanol
2: aq. NaOH / methanol
View Scheme
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 hydroxylamine hydrochloride In methanol; water; acetone at 55 - 65℃; Industry scale;
Stage #2: With sodium hydroxide In methanol; water at 35 - 45℃; Product distribution / selectivity;
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 tetrahydrofuran at 25℃; for 6.25h; Industry scale;
Stage #2: With sodium hydroxide In tetrahydrofuran at 31℃; for 14h; Product distribution / selectivity; Cooling;
[R(R*,R*)]-2-(4-fluorophenyl)-β,δ-di(tert-butyldimethylsiloxy)-5-(1-methylethyl)-3-phenyl-4-[(pheny)carbonyl]-1H-pyrrole-1-heptanoic acid test-butyl ester
697266-12-9

[R(R*,R*)]-2-(4-fluorophenyl)-β,δ-di(tert-butyldimethylsiloxy)-5-(1-methylethyl)-3-phenyl-4-[(pheny)carbonyl]-1H-pyrrole-1-heptanoic acid test-butyl ester

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide In methanol; water for 6h; Heating / reflux;
atorvastatin
134523-00-5

atorvastatin

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide In water; acetonitrile at 20℃; for 144h;
With sodium hydroxide In water
With sodium hydroxide In water
(6-{2-[2-(4-fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrolidin-1-yl]-ethyl}-2-phenyl-[1,3,2] dioxaborinan-4-yl)-acetic acid tert-butyl ester

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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Stage #1: (6-{2-[2-(4-fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrolidin-1-yl]-ethyl}-2-phenyl-[1,3,2] dioxaborinan-4-yl)-acetic acid tert-butyl ester In tetrahydrofuran for 0.5h;
Stage #2: With sodium hydroxide; water In tetrahydrofuran for 2 - 4h; Product distribution / selectivity; Heating / reflux;
C34H35FN2O3

C34H35FN2O3

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide In methanol; water; acetone at 60℃; for 0.666667h; pH=12; Product distribution / selectivity;
With sodium hydroxide In water; isopropyl alcohol; acetone at 65℃; for 0.75h; pH=11.9; Product distribution / selectivity;
atorvastatin lactone
125995-03-1

atorvastatin lactone

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

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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide; water In methanol at 35 - 45℃; for 0.5 - 0.666667h; Product distribution / selectivity;
With sodium hydroxide; water In ethanol at 35 - 45℃; for 0.5 - 0.666667h; Product distribution / selectivity;
tert-butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl)acetate
849928-46-7

tert-butyl 2-((4R,6R)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)ethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl)acetate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With water; sodium hydroxide In tetrahydrofuran at 20℃; for 3h;
With water; sodium hydroxide In tetrahydrofuran at 20℃; for 3h;
tert-butyl (4S,6S)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxane-4-acetate
472967-95-6

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

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Stage #1: tert-butyl (4S,6S)-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 In acetonitrile at 20℃;
Stage #2: With sodium hydroxide In water; acetonitrile at 20℃;
Stage #3: With hydrogenchloride In water; acetonitrile pH=9.0 - 9.5; Product distribution / selectivity;
Atorvastatin boronate

Atorvastatin boronate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With sodium hydroxide In methanol; water at 100℃; for 4h;
cis-t-butyl-7-nitro-3,5-dihydroxy-heptanoate
1370478-51-5

cis-t-butyl-7-nitro-3,5-dihydroxy-heptanoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: methanesulfonic acid / tetrahydrofuran / 0 °C
2: hydrogen; ammonia / palladium 10% on activated carbon / water; tetrahydrofuran; methanol / 6 h / 20 °C
3: triethylamine / acetonitrile / 0 - 20 °C / Inert atmosphere
4: triethylamine / dichloromethane / 0 °C / Inert atmosphere
5: acetic anhydride / 5 h / 75 - 80 °C / Inert atmosphere
6: hydrogenchloride; water / methanol / 1.5 h / 20 °C
7: sodium hydroxide; water / methanol / 0 - 20 °C / pH 12
View Scheme
cis-t-butyl-2-methoxy-3,5-dioxane-6-amino-(N-ethyl-(4-fluorobenzene)-acetate)-heptanoate

cis-t-butyl-2-methoxy-3,5-dioxane-6-amino-(N-ethyl-(4-fluorobenzene)-acetate)-heptanoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: triethylamine / dichloromethane / 0 °C / Inert atmosphere
2: acetic anhydride / 5 h / 75 - 80 °C / Inert atmosphere
3: hydrogenchloride; water / methanol / 1.5 h / 20 °C
4: sodium hydroxide; water / methanol / 0 - 20 °C / pH 12
View Scheme
cis-t-butyl-2-ethoxy-3,5-dioxane-6-amino(N,N-((4-fluorobenzene)isobutyryl)-acetic acid)-heptanoate

cis-t-butyl-2-ethoxy-3,5-dioxane-6-amino(N,N-((4-fluorobenzene)isobutyryl)-acetic acid)-heptanoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: acetic anhydride / 5 h / 75 - 80 °C / Inert atmosphere
2: hydrogenchloride; water / methanol / 1.5 h / 20 °C
3: sodium hydroxide; water / methanol / 0 - 20 °C / pH 12
View Scheme
cis-t-butyl-2-methoxy-3,5-dioxane-7-nitro-heptanoate

cis-t-butyl-2-methoxy-3,5-dioxane-7-nitro-heptanoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: hydrogen; ammonia / palladium 10% on activated carbon / water; tetrahydrofuran; methanol / 6 h / 20 °C
2: triethylamine / acetonitrile / 0 - 20 °C / Inert atmosphere
3: triethylamine / dichloromethane / 0 °C / Inert atmosphere
4: acetic anhydride / 5 h / 75 - 80 °C / Inert atmosphere
5: hydrogenchloride; water / methanol / 1.5 h / 20 °C
6: sodium hydroxide; water / methanol / 0 - 20 °C / pH 12
View Scheme
cis-t-butyl-2-methoxy-3,5-dioxane-7-amino-heptanoate

cis-t-butyl-2-methoxy-3,5-dioxane-7-amino-heptanoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: triethylamine / acetonitrile / 0 - 20 °C / Inert atmosphere
2: triethylamine / dichloromethane / 0 °C / Inert atmosphere
3: acetic anhydride / 5 h / 75 - 80 °C / Inert atmosphere
4: hydrogenchloride; water / methanol / 1.5 h / 20 °C
5: sodium hydroxide; water / methanol / 0 - 20 °C / pH 12
View Scheme
ethyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxyhept-3-enoate

ethyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxyhept-3-enoate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 24 h / 20 °C
2: benzaldehyde; potassium tert-butylate / tetrahydrofuran / 1.75 h / -5 °C
3: hydrogenchloride / water; methanol; tetrahydrofuran / 3 h / 50 °C
4: sodium hydroxide; water / 15 h / 20 °C
View Scheme
ethyl 2-[6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1Hpyrrol-1-yl]ethyl}-2-phenyl-1,3-dioxan-4-yl]acetate

ethyl 2-[6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1Hpyrrol-1-yl]ethyl}-2-phenyl-1,3-dioxan-4-yl]acetate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hexane; isopropyl alcohol / 50 - 60 °C
2: hydrogenchloride / water; methanol; tetrahydrofuran / 3 h / 50 °C
3: sodium hydroxide; water / 15 h / 20 °C
View Scheme
C35H37FN2O4

C35H37FN2O4

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: benzaldehyde; potassium tert-butylate / tetrahydrofuran / 1.75 h / -5 °C
2: hydrogenchloride / water; methanol; tetrahydrofuran / 3 h / 50 °C
3: sodium hydroxide; water / 15 h / 20 °C
View Scheme
ethyl 2-[(2R,4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1Hpyrrol-1-yl]ethyl}-2-phenyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(2R,4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1Hpyrrol-1-yl]ethyl}-2-phenyl-1,3-dioxan-4-yl]acetate

atorvastatin sodium
134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogenchloride / water; methanol; tetrahydrofuran / 3 h / 50 °C
2: sodium hydroxide; water / 15 h / 20 °C
View Scheme
atorvastatin sodium
134523-01-6

atorvastatin sodium

atorvastatin
134523-00-5

atorvastatin

Conditions
ConditionsYield
With sodium hydroxide at 60 - 70℃; pH=12-13;95%
With hydrogenchloride In dichloromethane; water for 0.5h; Cooling with ice;94%
atorvastatin sodium
134523-01-6

atorvastatin sodium

lipitor
134523-03-8

lipitor

Conditions
ConditionsYield
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℃;
methanol
67-56-1

methanol

atorvastatin sodium
134523-01-6

atorvastatin sodium

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

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

Conditions
ConditionsYield
With sulfuric acid at 0 - 20℃; for 2.58333h;88%
atorvastatin sodium
134523-01-6

atorvastatin sodium

hexan-1-ol
111-27-3

hexan-1-ol

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

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

Conditions
ConditionsYield
With sulfuric acid In dichloromethane at 0 - 20℃; for 2.58333h;70%
ethanol
64-17-5

ethanol

atorvastatin sodium
134523-01-6

atorvastatin sodium

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

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

Conditions
ConditionsYield
With sulfuric acid at 0 - 20℃; for 2.58333h;68%
atorvastatin sodium
134523-01-6

atorvastatin sodium

butan-1-ol
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

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

Conditions
ConditionsYield
With sulfuric acid In dichloromethane at 0 - 20℃; for 2.58333h;59%
atorvastatin sodium
134523-01-6

atorvastatin sodium

{[R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid} hemi-magnesium salt

{[R-(R*,R*)]-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid} hemi-magnesium salt

Conditions
ConditionsYield
With magnesium chloride In tert-butyl methyl ether; water for 1.41667h;
With hydrogenchloride; magnesium acetate In water; acetone at 25 - 45℃; for 73.5h; pH=8 - 8.5; Product distribution / selectivity;
atorvastatin sodium
134523-01-6

atorvastatin sodium

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

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

Conditions
ConditionsYield
With iron(II) sulfate In water at 40 - 45℃; for 1h; Product distribution / selectivity;
With iron(II) chloride In water at 40 - 45℃; for 2h; Product distribution / selectivity;
calcium acetate
62-54-4

calcium acetate

atorvastatin sodium
134523-01-6

atorvastatin sodium

lipitor
134523-03-8

lipitor

Conditions
ConditionsYield
In methanol; water at 13 - 63℃; Product distribution / selectivity;
atorvastatin sodium
134523-01-6

atorvastatin sodium

atorvastatin hemicalcium

atorvastatin hemicalcium

Conditions
ConditionsYield
With calcium chloride In water at 35 - 45℃; for 0.166667 - 0.5h; Product distribution / selectivity;
With calcium acetate In methanol; water at 50℃;
With calcium chloride In methanol; tert-butyl methyl ether; water at 25 - 30℃; pH=7.5 - 8.5; Product distribution / selectivity;

Atorvastatin sodium salt Specification

The Atorvastatin sodium salt, with the CAS registry number 134523-01-6, is also known as 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, monosodium salt, [R-(R*,R*)]-. This chemical's molecular formula is C33H35FN2O5.Na and molecular weight is 580.62. What's more, its systematic name is (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid. 

Physical properties of Atorvastatin sodium salt are: (1)ACD/LogP: 4.13±1.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.80; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 37.60; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 195.06; (8)ACD/KOC (pH 7.4): 3.31; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 111.79 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 155.2±0.5 cm3; (15)Molar Volume: 451.9±7.0 cm3; (16)Polarizability: 61.5±0.5×10-24cm3; (17)Surface Tension: 46.0±7.0 dyne/cm; (18)Density: 1.2±0.1 g/cm3; (19)Flash Point: 390.6±32.9 °C; (20)Enthalpy of Vaporization: 110.7±3.0 kJ/mol; (21)Boiling Point: 722.2±60.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
(2)Std. InChI: InChI=1S/C33H35FN2O5/c1-21(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/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
(3)Std. InChIKey: XUKUURHRXDUEBC-KAYWLYCHSA-N 

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