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Piribedil
CAS: 3605-01-4 | C16H18N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3605-01-4
Molecular Formula:
C16H18N4O2
Molecular Mass:
298.35 g/mol
Names and Synonyms:
Piribedil
Pyrimidine, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-
Pyrimidine, 2-(4-piperonyl-1-piperazinyl)-
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine
1-(2-Pyrimidyl)-4-piperonylpiperazine
4-[3,4-(Methylenedioxy)benzyl]-1-(2-pyrimidinyl)piperazine
ET 495
Piribedil
Trivastal
1-(2-Pyrimidyl)-4-(3,4-methylenedioxybenzyl)piperazine
Trivastan
EU 4200
Pronoran
2-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)pyrimidine
Identifiers:
SMILES:
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
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
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.35 g/mol | CAS Common Chemistry |
| 298.34600000000006 g/mol | RDKit | |
| 298.142975816 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=NC1N2CCN(CC3=CC=C4OCOC4=C3)CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OQDPVLVUJFGPGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Piribedil | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.720000000000006 Ų | RDKit |
| LogP | 1.5274999999999999 | RDKit |
| Molar Refractivity | 82.08700000000005 | RDKit |
