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Flupentixol Dihydrochloride
CAS: 2413-38-9 | C23H27Cl2F3N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2413-38-9
Molecular Formula:
C23H27Cl2F3N2OS
Molecular Mass:
507.45 g/mol
Names and Synonyms:
Flupentixol Dihydrochloride
1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-, hydrochloride (1:2)
1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]-, dihydrochloride
1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]-, dihydrochloride
FX 703
Flupentixol dihydrochloride
Flupentixol hydrochloride
Emergil
Siplarol
Metamin
Identifiers:
SMILES:
Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChI:
InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H
Key Properties
Melting Point
237-239 °C @ Solvent: Ethanol, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 507.45 g/mol | CAS Common Chemistry |
| 507.4490000000002 g/mol | RDKit | |
| 506.117324504 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C2SC=3C=CC=CC3C(=CCCN4CCN(CCO)CC4)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=IOVDQEIIMOZNNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-239 °C @ Solvent: Ethanol, Methanol | CAS Common Chemistry |
| Name | Flupentixol dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| LogP | 5.445300000000006 | RDKit |
| Molar Refractivity | 128.16680000000002 | RDKit |
