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Cas Database |
| Name |
Istradefylline |
EINECS | N/A |
| CAS No. | 155270-99-8 | Density | 1.243 g/cm3 |
| PSA | 80.28000 | LogP | 2.12410 |
| Solubility | N/A | Melting Point |
191 °C |
| Formula | C20H24N4O4 | Boiling Point | 600.991 °C at 760 mmHg |
| Molecular Weight | 384.435 | Flash Point | 317.268 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 45 | Risk Codes | 25 |
| Molecular Structure |
|
Hazard Symbols | T |
| Synonyms |
1H-Purine-2,6-dione,8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-, (E)-;KW 6002;Istradefylline [USAN:INN];1H-Purine-2,6-dione,8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl-;(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione;UNII-2GZ0LIK7T4; |
Article Data | 20 |
Istradefylline Synthetic route
- 155270-98-7
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 74-88-4
methyl iodide
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 5h; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.5h; | 95% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere; | 95% |
- 31617-39-7
1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione
- 6380-23-0
3,4-dimethoxystyrene
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| Stage #1: 1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione With pyridine; palladium diacetate; copper(II) acetate monohydrate; copper(l) chloride In N,N-dimethyl acetamide at 20℃; for 0.0833333h; Heck reaction; Inert atmosphere; Stage #2: 3,4-dimethoxystyrene In N,N-dimethyl acetamide at 120℃; for 20h; Heck reaction; Inert atmosphere; | 95% |
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With sodium methylate In 1,4-dioxane at 90 - 95℃; for 3h; Reagent/catalyst; Temperature; | 94% |
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With N,N'-diethylurea In 1,4-dioxane at 90 - 95℃; for 4h; | 92.5% |
- 120-14-9
3,4-dimethoxy-benzaldehyde
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With acetic anhydride; acetic acid at 110℃; for 10h; | 92% |
- 623-76-7
N,N'-diethylurea
- 39856-08-1, 141236-46-6
(E)-3,4-dimethoxycinnamic chloride
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| Stage #1: N,N'-diethylurea; ethyl 2-methylaminocyanoacetate In 1,4-dioxane at 95 - 100℃; for 5h; Stage #2: With potassium hydroxide at 10 - 95℃; for 3h; Stage #3: (E)-3,4-dimethoxycinnamic chloride With triethylamine In 1,4-dioxane at 10 - 45℃; for 5h; Temperature; | 90.9% |
- 616-38-6
carbonic acid dimethyl ester
- 155270-98-7
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In N,N-dimethyl-formamide at 135℃; for 6h; Reagent/catalyst; Temperature; Molecular sieve; | 86% |
| With potassium tert-butylate In N,N-dimethyl-formamide at 135℃; for 6h; Reagent/catalyst; Temperature; Molecular sieve; | 86% |
- 77-78-1
dimethyl sulfate
- 155270-98-7
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 24h; Darkness; | 71.8% |
- 616-38-6
carbonic acid dimethyl ester
- 187393-68-6
(E)-N-(6-amino-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)propenamide
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| Stage #1: (E)-N-(6-amino-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(3,4-dimethoxyphenyl)propenamide With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 0.5h; Stage #2: carbonic acid dimethyl ester In N,N-dimethyl-formamide at 120 - 140℃; for 2h; Temperature; | 52.4% |
- 52998-22-8
5,6-diamino-1,3-diethyluracil
- 155270-99-8
istradefylline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 65 percent / pyridine / CH2Cl2 / 16 h / 20 °C 2: 92 percent / 1,1,1,3,3,3-hyxamethyldisilazane; (NH4)2SO4 / 4 h / 170 - 180 °C 3: 95 percent / potassium carbonate / dimethylformamide / 0.5 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: EDAC / dioxane; H2O 1.2: 35 percent / aq. NaOH / Heating 2.1: K2CO3 / dimethylformamide View Scheme | |
| Multi-step reaction with 2 steps 1: 1) 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 2) 1N NaOH / 1) dioxane, H2O, 2) dioxane, H2O, reflux 2: K2CO3 / dimethylformamide / 50 °C View Scheme |
Istradefylline Specification
The Istradefylline, with the CAS registry number 155270-99-8, is also known as (E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine. This chemical's molecular formula is C20H24N4O4 and molecular weight is 384.43. What's more, its systematic name is 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione. Its classification codes are: (1)Antiparkinsonian; (2)Drug / Therapeutic Agent; (3)Treatment of Parkinson's disease [adenosine A2A receptor antagonist]. It has been found to be useful in the treatment of Parkinson's disease. It reduces dyskinesia resulting from long-term treatment with classical antiparkinson drugs such as levodopa.
Physical properties of Istradefylline are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 84.87; (6)ACD/BCF (pH 7.4): 84.87; (7)ACD/KOC (pH 5.5): 835.99; (8)ACD/KOC (pH 7.4): 836.01; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 76.9 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 105.55 cm3; (15)Molar Volume: 309.1 cm3; (16)Polarizability: 41.84×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 317.3 °C; (20)Enthalpy of Vaporization: 89.44 kJ/mol; (21)Boiling Point: 601 °C at 760 mmHg; (22)Vapour Pressure: 2.12E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C
(2)Isomeric SMILES: CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C
(3)InChI: InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
(4)InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | oral | > 300mg/kg (300mg/kg) | United States Patent Document. Vol. #5543415, |
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