Basic information
- Standard SMILES
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1- InChIKey
OQDPVLVUJFGPGQ-UHFFFAOYSA-N- Molecular formula
- C16H18N4O2
- Average molar mass
- 298.34 g/mol
- Monoisotopic mass
- 298.14297582
Overview
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine is a N-arylpiperazine.
Names & identifiers
- Preferred name
- Piribedil
- IUPAC
- 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
- English name
- 2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine
- Molecular formula
- C16H18N4O2
- Molecular weight
- 298.34
Names & synonyms
piribedil3605-01-4Trivastal2-(4-Piperonyl-1-piperazinyl)pyrimidineET-495EU-42002-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidineEU 4200ET 495PiribedilumDTXSID9045188DO22K1PRDJ
Show more names
PibedilPiribediPirbedilTrivastanPIRIBEDIOL
DTXCID7025188Pyrimidine, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-PiribendylPyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine2-(4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl)pyrimidineTrivastal lp2-(4-((2H-1,3-benzodioxol-5-yl)methyl)piperazin-1-yl)pyrimidine
Database identifiers
- CAS
3605-01-4- PubChem CID
- 4850
- DTXSID
DTXSID9045188- ChEMBL
CHEMBL1256997、CHEMBL1371770- ChEBI
CHEBI:92833- UNII
- DO22K1PRDJ
- EC Number
- 222-764-6
- Nikkaji
- J8.178G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 50.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 356
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
LogP2.84
Collision Cross Section165.31 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 98 ° · 98°
- Boiling point
- 439.76 °C · 439.76°C (rough estimate)
- Density
- 1.1183 · 1.1183 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 7.17 · 7.17±0.10(Predicted)
- form
- Solid
- color
- White
- Merck
- 14 · 14,7493
- 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
- InChIKey
- OQDPVLVUJFGPGQ-UHFFFAOYSA-N
- SMILES
- C1(N2CCN(CC3=CC=C4OCOC4=C3)CC2)=NC=CC=N1
- CAS DataBase Reference
- 3605 · 3605-01-4(CAS DataBase Reference)
- FDA UNII
- 22 K1PRDJ · DO22K1PRDJ
- ATC code
- 4 BC08 · N04BC08
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- RTECS
- 9704000 · UV9704000
- HS Code
- 2933.59 · 2933.59.8000
- Toxicity
- 50 in · LD50 in mice (mg/kg): 88 i.v., 690 i.p., 1460 orally (Laubie)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P263, P264, P270, P271, P273, P301+P317, P304+P340, P318, P319, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- rtecs
- UV9704000
- hs_code
- 2933.59.8000
- Toxicity
- LD50 in mice (mg/kg): 88 i.v., 690 i.p., 1460 orally (Laubie)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
ATC Code
N04BC08
N - Nervous system
QN - Nervous system
MeSH Pharmacological Classification
Agents used in the treatment of Parkinson's disease. The most commonly used drugs act on the dopaminergic system in the striatum and basal ganglia or are centrally acting muscarinic antagonists.
Drugs that bind to and activate dopamine receptors.
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >250
Applications
UsesPiribedil is an antiparkisonian agent that acts as a dopamine agonist. Piribedil also displays α2-adrenergic antagonist properties. Piribedil has also been shown to counteract age-related memory impairment by improving memory and attention as well as increasing the velocity of psychomotor reactions and lability of nervous processes.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine is a N-arylpiperazine.
Related reactions
1 records
Linked notes
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