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Paroxetine Hydrochloride
CAS: 78246-49-8 | C19H21ClFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78246-49-8
Molecular Formula:
C19H21ClFNO3
Molecular Mass:
365.83 g/mol
Names and Synonyms:
Paroxetine Hydrochloride
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride (1:1), (3S,4R)-
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, (3S-trans)-
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, (3S,4R)-
Paroxetine hydrochloride
BRL 29060 hydrochloride
BRL 29060A
Paxil
(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine hydrochloride
Seroxat
Aropax 20
Tagonis
Deroxat
Paroxet
Xanadol
Identifiers:
SMILES:
Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI:
InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1
Key Properties
Melting Point
120-133 °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 |
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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 | 365.83 g/mol | CAS Common Chemistry |
| 365.8320000000001 g/mol | RDKit | |
| 365.11939943199997 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)C2CCNCC2COC3=CC=C4OCOC4=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GELRVIPPMNMYGS-RVXRQPKJSA-N | CAS Common Chemistry |
| Melting Point | 120-133 °C | CAS Common Chemistry |
| Name | Paroxetine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.72 Ų | RDKit |
| LogP | 3.748300000000002 | RDKit |
| Molar Refractivity | 95.42570000000003 | RDKit |
