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Cas Database |
| Name |
Ivacaftor |
EINECS | N/A |
| CAS No. | 873054-44-5 | Density | 1.187 g/cm3 |
| PSA | 85.68000 | LogP | 5.46500 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C24H28N2O3 | Boiling Point | 550.4 °C at 760 mmHg |
| Molecular Weight | 392.498 | Flash Point | 286.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Kalydeco;N-[2,4-Bis(tert-butyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide;Ivacaftor; |
Article Data | 45 |
Ivacaftor Synthetic route
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetonitrile at 75 - 85℃; for 6h; | 88% |
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetonitrile at 75 - 85℃; for 6h; | 87% |
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With 5%-palladium/activated carbon; hydrogen In methanol at 35℃; under 1520.1 Torr; for 5h; Temperature; Pressure; | 80% |
- 1246213-45-5
2,4-di-tert-butyl-5-(4-oxo-1,4-dihydroquinoline-3-carboxamido)phenyl methyl carbonate
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In methanol at 20℃; for 5h; | 76% |
| Stage #1: 2,4-di-tert-butyl-5-(4-oxo-1,4-dihydroquinoline-3-carboxamido)phenyl methyl carbonate With methanol; sodium methylate In 2-methyltetrahydrofuran Stage #2: With hydrogenchloride In 2-methyltetrahydrofuran; water Product distribution / selectivity; | |
| Stage #1: 2,4-di-tert-butyl-5-(4-oxo-1,4-dihydroquinoline-3-carboxamido)phenyl methyl carbonate With sodium methylate In 2-methyltetrahydrofuran; methanol at 25℃; for 1h; Stage #2: With hydrogenchloride In 2-methyltetrahydrofuran; methanol; water Stage #3: With water In acetonitrile at 78℃; Product distribution / selectivity; |
- 873055-58-4
5-amino-2,4-di-tert-butyl-phenol
- 13721-01-2
4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine In N,N-dimethyl-formamide | 71% |
| With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dichloromethane at 25℃; for 12h; | 71% |
| With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; | 71% |
- 873055-58-4
5-amino-2,4-di-tert-butyl-phenol
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| Stage #1: 4-oxo-1,4-dihydroquinoline-3-carboxylic acid With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: 5-amino-2-4-di-tert-butyl-phenol In N,N-dimethyl-formamide at 20℃; | 52% |
- 134271-94-6
3-methyl-4-nitro-1H-indole
- 1182822-31-6
5-amino-2,4-di-tert-butylphenyl methyl carbonate
- 13721-01-2
4-oxo-1,4-dihydroquinoline-3-carboxylic acid
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| With pyridine; hydrogenchloride; sodium methylate In methanol; water; acetonitrile | |
| With pyridine; hydrogenchloride; sodium methylate In methanol; water; acetonitrile |
- 62-53-3
aniline
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: ethanol / 3 h / 30 - 110 °C / Inert atmosphere 2.1: diphenylether; ethanol / 3.5 h / 228 - 232 °C / Inert atmosphere 3.1: sodium hydroxide; water / ethanol / 16 h / Reflux 3.2: 20 - 25 °C / pH 2 - 3 4.1: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 5.1: sodium methylate / 2-methyltetrahydrofuran; methanol / 1 h / 25 °C 5.3: 78 °C View Scheme | |
| Multi-step reaction with 5 steps 1: ethanol / 3 h / 30 - 110 °C / Inert atmosphere 2: diphenylether / 3.5 h / 228 - 232 °C / Inert atmosphere 3: sodium hydroxide; water / ethanol / 16 h / Reflux 4: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 5: sodium methylate / methanol; 2-methyltetrahydrofuran / 1 h View Scheme | |
| Multi-step reaction with 3 steps 1.1: ethanol / 3 h / 30 - 110 °C / Inert atmosphere 1.2: 3.5 h / 228 - 232 °C / Inert atmosphere 2.1: hydrogenchloride; water / 85 - 90 °C 3.1: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; pyridine / 2-methyltetrahydrofuran / 8 h / 47.5 °C View Scheme |
- 96-76-4
2,4-di-tert-Butylphenol
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: triethylamine / diethyl ether / 0 - 20 °C 2.1: nitric acid; sulfuric acid / 1 h / 0 - 20 °C 3.1: hydrogen / 5%-palladium/activated carbon / methanol / 20 - 30 °C / 1500.15 Torr / Inert atmosphere 4.1: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 5.1: sodium methylate / 2-methyltetrahydrofuran; methanol / 1 h / 25 °C 5.3: 78 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: triethylamine / diethyl ether / 2 h / 0 - 20 °C 2.1: sulfuric acid / dichloromethane / 4.5 h / -5 - 0 °C 2.2: -5 - 5 °C 3.1: hydrogen; 5%-palladium/activated carbon / methanol / 25 °C / 1500.15 Torr / Inert atmosphere 4.1: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 5.1: sodium methylate / methanol; 2-methyltetrahydrofuran / 1 h View Scheme | |
| Multi-step reaction with 4 steps 1: triethylamine / diethyl ether / 0 - 20 °C 2: sulfuric acid; nitric acid / 1 h / 0 - 20 °C 3: 5%-palladium/activated carbon; hydrogen / methanol / 25 °C / 1500.15 Torr / Inert atmosphere 4: 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; pyridine / 2-methyltetrahydrofuran / 8 h / 47.5 °C View Scheme |
- 54535-22-7
diethyl (anilinomethylene)malonate
- 873054-44-5
ivacaftor
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: diphenylether; ethanol / 3.5 h / 228 - 232 °C / Inert atmosphere 2.1: sodium hydroxide; water / ethanol / 16 h / Reflux 2.2: 20 - 25 °C / pH 2 - 3 3.1: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 4.1: sodium methylate / 2-methyltetrahydrofuran; methanol / 1 h / 25 °C 4.3: 78 °C View Scheme | |
| Multi-step reaction with 4 steps 1: diphenylether / 3.5 h / 228 - 232 °C / Inert atmosphere 2: sodium hydroxide; water / ethanol / 16 h / Reflux 3: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 4: sodium methylate / methanol; 2-methyltetrahydrofuran / 1 h View Scheme | |
| Multi-step reaction with 4 steps 1: ethanol; diphenylether / 3.5 h / 228 - 232 °C / Inert atmosphere 2: sodium hydroxide; water / ethanol / 16 h / Reflux 3: pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / 2-methyltetrahydrofuran / 8 h / 47.5 °C 4: sodium methylate; methanol / 2-methyltetrahydrofuran / 1 h View Scheme |
Ivacaftor Specification
The Ivacaftor, with the CAS registry number 873054-44-5, is also known as N-[2,4-Bis(tert-butyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxo-3-quinolinecarboxamide. This chemical's molecular formula is C24H28N2O3 and molecular weight is 392.49. Its classification code is Treatment of cystic fibrosis. This chemical is a potentiator approved for patients with the G551D mutation of cystic fibrosis. Ivacaftor was developed by Vertex Pharmaceuticals in conjunction with the Cystic Fibrosis Foundation.
Physical properties of Ivacaftor are: (1)ACD/LogP: 6.338; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.34; (4)ACD/LogD (pH 7.4): 6.34; (5)ACD/BCF (pH 5.5): 38653.23; (6)ACD/BCF (pH 7.4): 38649.76; (7)ACD/KOC (pH 5.5): 66846.47; (8)ACD/KOC (pH 7.4): 66840.45; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 113.91 cm3; (15)Molar Volume: 330.4 cm3; (16)Polarizability: 45.15×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.187 g/cm3; (19)Flash Point: 286.7 °C; (20)Enthalpy of Vaporization: 86.16 kJ/mol; (21)Boiling Point: 550.4 °C at 760 mmHg; (22)Vapour Pressure: 1E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c1c(cccc1)N/C=C/2C(=O)Nc3cc(O)c(cc3C(C)(C)C)C(C)(C)C
(2)Std. InChI: InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
(3)Std. InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
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