- Atorvastatin
- Atorvastatin
- Atorvastatin Acyl-b-D-glucuronide
- Atorvastatin calcium
- Atorvastatin lactone
- Atorvastatin sodium salt
- Atorvastatin tert-Butyl Ester
- 134523-01-61H-Pyrrole-1-heptanoicacid, 2-(4-fluorophenyl)-b,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,sodium salt (1:1), (bR,dR)-
- 134523-03-8Atorvastatin calcium
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Cas Database |
| Name |
Atorvastatin |
EINECS | 806-698-0 |
| CAS No. | 134523-00-5 | Density | 1.23 g/cm3 |
| PSA | 229.24000 | LogP | 10.10380 |
| Solubility | N/A | Melting Point |
176-178°C |
| Formula | C33H35FN2O5 | Boiling Point | 722.2 °C at 760 mmHg |
| Molecular Weight | 558.65 | Flash Point | 390.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
1H-Pyrrole-1-heptanoicacid, 2-(4-fluorophenyl)-b,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,[R-(R*,R*)]-;(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoicacid;(bR,dR)-2-(p-Fluorophenyl)-b,d-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoicacid;Atorvastatin acid;Cardyl;Atorvastatin(base); |
Article Data | 35 |
Atorvastatin Synthetic route
- 134523-01-6
atorvastatin sodium
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 60 - 70℃; pH=12-13; | 95% |
| With hydrogenchloride In dichloromethane; water for 0.5h; Cooling with ice; | 94% |
- 134523-03-8
lipitor
- 134523-00-5
atorvastatin
| 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 |
- 125971-96-2
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| With Trimethylacetic acid In toluene at 90℃; for 22h; Solvent; Temperature; | 91% |
- 134395-00-9
(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In tetrahydrofuran; water at 20℃; Hydrolysis; | |
| With methanol; potassium hydroxide; water | |
| Stage #1: (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid t-butyl ester With methanol; sodium hydroxide; water In tert-butyl methyl ether for 2.08333 - 7.08333h; Heating / reflux; Stage #2: With hydrogenchloride pH=8.0 - 8.2; |
- 124401-38-3
4-methyl-3-oxo-N-phenylpentanamide
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: β-alanine; glacial acetic acid / hexane / Heating 2: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 3: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 4: HCl / tetrahydrofuran; H2O / 20 °C 5: sodium hydroxide / H2O; tetrahydrofuran / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: β-alanine; glacial acetic acid / hexane / Heating 2: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 3: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 4: HCl / tetrahydrofuran; H2O / 20 °C 5: sodium hydroxide / H2O; tetrahydrofuran / 20 °C View Scheme |
- 125971-57-5
4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 2: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 3: HCl / tetrahydrofuran; H2O / 20 °C 4: sodium hydroxide / H2O; tetrahydrofuran / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; triethylamine / Reflux 2.1: Trimethylacetic acid / toluene; hexane; tetrahydrofuran / Reflux 3.1: hydrogenchloride / methanol / 0.08 h / 60 °C 3.2: 0.08 h / 60 °C View Scheme |
- 125971-96-2
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxopentanoic acid phenylamide
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 2: HCl / tetrahydrofuran; H2O / 20 °C 3: sodium hydroxide / H2O; tetrahydrofuran / 20 °C 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
- 134523-00-5
atorvastatin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: HCl / tetrahydrofuran; H2O / 20 °C 2: sodium hydroxide / H2O; tetrahydrofuran / 20 °C 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 hydrogenchloride; water In tetrahydrofuran; methanol at 20℃; Stage #2: With sodium hydroxide; water In tetrahydrofuran; methanol at 0 - 20℃; | |
| 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 8h; Stage #2: With sodium hydroxide; water In tetrahydrofuran for 8h; Stage #3: With phosphoric acid In water; ethyl acetate pH=4.0; Product distribution / selectivity; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 96 percent / toluene / Heating 2: β-alanine; glacial acetic acid / hexane / Heating 3: 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide; triethylamine / ethanol / Heating 4: pivalic acid / tetrahydrofuran; toluene; heptane / Heating 5: HCl / tetrahydrofuran; H2O / 20 °C 6: sodium hydroxide / H2O; tetrahydrofuran / 20 °C View Scheme |
Atorvastatin Chemical Properties
Molecular Structure of Atorvastatin (CAS NO.134523-00-5):
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IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Empirical Formula: C33H35FN2O5
Molecular Weight: 558.6398
H bond acceptors: 7
H bond donors: 4
Freely Rotating Bonds: 14
Polar Surface Area: 70Å2
Index of Refraction: 1.602
Molar Refractivity: 155.21 cm3
Molar Volume: 451.9 cm3
Surface Tension: 45.9 dyne/cm
Density: 1.23 g/cm3
Flash Point: 390.6 °C
Enthalpy of Vaporization: 110.74 kJ/mol
Boiling Point: 722.2 °C at 760 mmHg
Vapour Pressure: 6.84E-22 mmHg at 25 °C
Classification Code: Anticholesteremic Agents; Antilipemic Agents; Antimetabolites; Enzyme Inhibitors; Hydroxymethylglutaryl-CoA Reductase Inhibitors
InChI: InChI=1/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
Smiles: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
Atorvastatin History
Atorvastatin (CAS NO.134523-00-5) was first synthesized in 1985 by Bruce Roth while working at Parke-Davis Warner-Lambert Company (now Pfizer). With 2006 sales of US$12.9 billion, Lipitor is the largest-selling drug in the world. Lipitor is not the only statin, there are several other statins on the market.
Atorvastatin Uses
Atorvastatin is a member of the drug class known as statins, used for lowering blood cholesterol. It also stabilizes plaque and prevents strokes through anti-inflammatory and other mechanisms.
Atorvastatin Safety Profile
Hazard Codes: 
Xn
Risk Statements 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
Atorvastatin Specification
Atorvastatin , with CAS number of 134523-00-5, can be called 1H-Pyrrole-1-heptanoicacid, 2-(4-fluorophenyl)-b,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,[R-(R*,R*)]- ; (bR,dR)-2-(p-Fluorophenyl)-b,d-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoicacid ; (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoicacid . Atorvastatin (CAS NO.134523-00-5) is used for lowering blood Cholesterol. It also stabilizes plaque and prevents strokes through anti-inflammatory and other mechanisms.
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