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Atorvastatin sodium salt

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Name

Atorvastatin sodium salt

EINECS 1806241-263-5
CAS No. 134523-01-6 Density 1.2±0.1 g/cm3
PSA 114.62000 LogP 5.05190
Solubility N/A Melting Point N/A
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 N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 134523-01-6 (ATORVASTATIN SODIUM) Hazard Symbols N/A
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;

Article Data 33

Atorvastatin sodium salt Synthetic route

134395-00-9

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

134523-01-6

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%
1146977-93-6

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

134523-01-6

atorvastatin sodium

Conditions
ConditionsYield
With water; sodium hydroxide at 20℃; for 15h;89%
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;
459-57-4

4-fluorobenzaldehyde

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
125971-86-0, 125995-13-3

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

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
125971-94-0

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

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
125971-96-2

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

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
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

134523-01-6

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;
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

134523-01-6

atorvastatin sodium

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

atorvastatin

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

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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