Name: ATORVASTATIN SODIUM
SKU: 134523-01-6

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Basic Information

Molecular Structure:
CAS No.:	134523-01-6
Name:	ATORVASTATIN SODIUM
Article Data:	33

Formula:	C₃₃H₃₅FN₂O₅^.Na
Molecular Weight:	580.632
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;
EINECS:	1806241-263-5
Density:	1.2±0.1 g/cm³
Boiling Point:	722.2±60.0 °C at 760 mmHg
Flash Point:	390.6±32.9 °C
PSA:	114.62000
LogP:	5.05190

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

Conditions	Yield
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

Conditions	Yield
With water; sodium hydroxide at 20℃; for 15h;	89%

: 134523-03-8
lipitor

: 134523-01-6
atorvastatin sodium

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With sodium hydroxide In methanol; water for 6h; Heating / reflux;

: 134523-00-5
atorvastatin

: 134523-01-6
atorvastatin sodium

Conditions

Conditions	Yield
With sodium hydroxide In water; acetonitrile at 20℃; for 144h;
With sodium hydroxide In water
With sodium hydroxide In water

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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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Specification