Name: 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
SKU: 3605-01-4

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Basic Information

Molecular Structure:
CAS No.:	3605-01-4
Name:	2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine

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

Synthetic route

: 495-76-1
piperonol

: 20980-22-7
N-(2-pyridinyl)piperazine

: 3605-01-4
piribedil

Conditions

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%

: 1722-12-9
2-chloropyrimidine

: 32231-06-4
1-Piperonylpiperazine

: 3605-01-4
piribedil

Conditions

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%

: benzo[d][1,3]dioxol-5-yl(4-(pyrimidin-2-yl)piperazin-1-yl)mathanone

: 3605-01-4
piribedil

Conditions

Conditions	Yield
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%

: 20850-43-5
5-(chloromethyl)-1,3-benzodioxole

: 20980-22-7
N-(2-pyridinyl)piperazine

: 3605-01-4
piribedil

Conditions

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

: 3934-20-1
2,6-Dichloropyrimidine

: 32231-06-4
1-Piperonylpiperazine

: 3605-01-4
piribedil

Conditions

Conditions	Yield
With C34H52BrN3OPd In 1,4-dioxane at 90℃; for 3h; Inert atmosphere; Schlenk technique;	92%

: 120-57-0
piperonal

: 20980-22-7
N-(2-pyridinyl)piperazine

: 3605-01-4
piribedil

Conditions

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%

: 2635-13-4
1,2-(methylenedioxy)-4-bromobenzene

: 145208-86-2
2-(4-methylpiperazin-1-yl)pyrimidine

: 3605-01-4
piribedil

Conditions

Conditions	Yield
In ethyl acetate for 4h; Reflux; Green chemistry;	127.6 g

: 3605-01-4
piribedil

: C16H14(2)H4N4O2

Conditions

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%

: 3605-01-4
piribedil

: C16H16(2)H2N4O2

Conditions

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%

: 745783-97-5
triethyl(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)silane

: 3605-01-4
piribedil

: 2-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-4-(triethylsilyl)pyrimidine

Conditions

Conditions	Yield
With 1,2-dimethoxyethane; potassium hexamethylsilazane for 3h; Inert atmosphere; regioselective reaction;	79%

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Specification

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.

3605-01-4

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Specification