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Molecule
Praziquantel
CAS: 55268-74-1 · C19H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55268-74-1
- Molecular Formula
- C19H24N2O2
- Molecular Mass
- 312.41 g/mol
Identifiers
CAS Registry Number
55268-74-1
SMILES
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChI Key
FSVJFNAIGNNGKK-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
Names and Synonyms
- Praziquantel Common Name
- 4H-Pyrazino[2,1-a]isoquinolin-4-one, 2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro- Synonym
- 2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one Synonym
- Praziquantel Synonym
- Droncit Synonym
- Embay 8440 Synonym
- Pyquiton Synonym
- Biltricide Synonym
- (±)-Praziquantel Synonym
- Azinox Synonym
- Distocide Synonym
- Prazinon Synonym
- Cesol Synonym
- Cysticide Synonym
- Warmnil Synonym
- Saniquantrel Synonym
- Hada Clean Synonym
- Benesal Synonym
- (±)-Praziquatel Synonym
- Epiquantel Synonym
- 2-(Cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one Synonym
- 2-Cyclohexanecarbonyl-1,2,3,6,7,11b-hexahydro-pyrazino[2,1-a]isoquinolin-4-one Synonym
- 2-(Cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.41 g/mol | CAS Common Chemistry |
| 312.41300000000007 g/mol | RDKit | |
| 312.413 g/mol | RDKit | |
| Canonical SMILES | O=C1N2CCC=3C=CC=CC3C2CN(C(=O)C4CCCCC4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | Praziquantel | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 2.5349000000000004 | RDKit |
| 2.5349 | RDKit | |
| Molar Refractivity | 87.75500000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 312.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 312.41 g/mol. Edit any field — others recompute live.
