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CAS No.: | 3605-01-4 |
---|---|
Name: | 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine |
Article Data: | 42 |
Molecular Structure: | |
Formula: | C16H18N4O2 |
Molecular Weight: | 298.345 |
Synonyms: | 1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine;1-(2-Pyrimidyl)-4-piperonylpiperazine;4-[3,4-(Methylenedioxy)benzyl]-1-(2-pyrimidinyl)piperazine;EU 4200;Trivastan;Pyrimidine,2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-;2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine; |
EINECS: | 222-764-6 |
Density: | 1.305 g/cm3 |
Melting Point: | 98° |
Boiling Point: | 469.368 °C at 760 mmHg |
Flash Point: | 237.665 °C |
PSA: | 50.72000 |
LogP: | 1.53040 |
Conditions | Yield |
---|---|
With 2,2,2-trifluoroethanol; chloro-(pentamethylcyclopentadienyl)-{5-methoxy-2-{1-[(4-methoxyphenyl)imino-N]ethyl}phenyl-C}-iridium(lll); potassium carbonate at 100℃; for 24h; Inert atmosphere; Sealed tube; | 99% |
With polystyrene supported triphenylphosphine ruthenium complex In toluene at 140℃; for 48h; Sealed tube; Flow reactor; | 98% |
With NiCuFeO(x) In 5,5-dimethyl-1,3-cyclohexadiene for 24h; Inert atmosphere; Sealed tube; Reflux; | 93% |
Conditions | Yield |
---|---|
With C50H61Cl2N3Pd; potassium tert-butylate In 1,4-dioxane at 100℃; for 2h; | 98% |
With C48H55ClN2Pd; sodium t-butanolate In 1,2-dimethoxyethane at 20℃; for 16h; Inert atmosphere; Sealed tube; | 98% |
With potassium carbonate In tetrahydrofuran for 2h; Reflux; | 44% |
piribedil
Conditions | Yield |
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With bis(trimethylsilyl)amide yttrium(III); 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In toluene at 100℃; for 24h; Sealed tube; Inert atmosphere; Schlenk technique; | 93% |
Conditions | Yield |
---|---|
With triethylamine In isopropyl alcohol at 20 - 50℃; | 92% |
With potassium carbonate In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 9h; | 52% |
With triethylamine In isopropyl alcohol at 50℃; for 4.5h; Time; | |
With triethylamine In isopropyl alcohol at 20 - 50℃; for 2.5h; Time; | 14.76 g |
Conditions | Yield |
---|---|
With C34H52BrN3OPd In 1,4-dioxane at 90℃; for 3h; Inert atmosphere; Schlenk technique; | 92% |
Conditions | Yield |
---|---|
With formic acid; boron trifluoride diethyl etherate In acetonitrile at 85℃; for 5h; Green chemistry; | 90% |
With formic acid; triethylamine In water; tert-butyl alcohol at 100℃; for 14h; | 88% |
With solid supported cyanoborohydride In dichloromethane | 86% |
1,2-(methylenedioxy)-4-bromobenzene
2-(4-methylpiperazin-1-yl)pyrimidine
piribedil
Conditions | Yield |
---|---|
In ethyl acetate for 4h; Reflux; Green chemistry; | 127.6 g |
piribedil
Conditions | Yield |
---|---|
With copper(l) iodide; tris(triphenylphosphine)ruthenium(II) chloride; potassium deuterohydroxide; water-d2; zinc In 1,4-dioxane at 80℃; for 16h; Inert atmosphere; Schlenk technique; chemoselective reaction; | 99% |
piribedil
Conditions | Yield |
---|---|
With copper(l) iodide; tris(triphenylphosphine)ruthenium(II) chloride; water-d2; zinc In 1,4-dioxane at 80℃; for 62h; Inert atmosphere; Schlenk technique; chemoselective reaction; | 87% |
triethyl(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)silane
piribedil
Conditions | Yield |
---|---|
With 1,2-dimethoxyethane; potassium hexamethylsilazane for 3h; Inert atmosphere; regioselective reaction; | 79% |
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The Piribedil, with the CAS registry number 3605-01-4, is also known as 1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine. It belongs to the product category of API. Its EINECS number is 222-764-6. This chemical's molecular formula is C16H18N4O2 and molecular weight is 298.34. What's more, its systematic name is 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine. Its classification codes are: (1)Anti-Dyskinesia Agents; (2)Antiparkinson agents; (3)Central Nervous System Agents; (4)Dopamine Agents; (5)Dopamine agonists; (6)Drug / Therapeutic Agent; (7)Neurotransmitter Agents. This chemical is a dopamine D2 agonist. It is used in the treatment of parkinson disease, particularly for alleviation of tremor. It has also been used for circulatory disorders and in other applications as a D2 agonist. It is also used as chemical reagents, fine chemicals, organic synthesis reagents and pharmaceutical intermediates.
Physical properties of Piribedil are: (1)ACD/LogP: 2.433; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 9.50; (6)ACD/BCF (pH 7.4): 39.96; (7)ACD/KOC (pH 5.5): 114.56; (8)ACD/KOC (pH 7.4): 482.02; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.72 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 81.534 cm3; (15)Molar Volume: 228.69 cm3; (16)Polarizability: 32.323×10-24cm3; (17)Surface Tension: 61.24 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 237.665 °C; (20)Enthalpy of Vaporization: 73.172 kJ/mol; (21)Boiling Point: 469.368 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O1c2ccc(cc2OC1)CN4CCN(c3ncccn3)CC4
(2)Std. InChI: InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
(3)Std. InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 690mg/kg (690mg/kg) | VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION | Journal of Medicinal Chemistry. Vol. 11, Pg. 1151, 1968. |
mouse | LD50 | intravenous | 88mg/kg (88mg/kg) | European Journal of Pharmacology. Vol. 6, Pg. 75, 1969. | |
mouse | LD50 | oral | 1460mg/kg (1460mg/kg) | European Journal of Pharmacology. Vol. 6, Pg. 75, 1969. |