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Molecule
Paroxetine Hydrochloride
CAS: 78246-49-8 · C19H21ClFNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78246-49-8
- Molecular Formula
- C19H21ClFNO3
- Molecular Mass
- 365.83 g/mol
Identifiers
CAS Registry Number
78246-49-8
SMILES
Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChI Key
GELRVIPPMNMYGS-RVXRQPKJSA-N
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
Names and Synonyms
- Paroxetine Hydrochloride Common Name
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride (1:1), (3S,4R)- Synonym
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, (3S-trans)- Synonym
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, hydrochloride, (3S,4R)- Synonym
- Paroxetine hydrochloride Synonym
- BRL 29060 hydrochloride Synonym
- BRL 29060A Synonym
- Paxil Synonym
- (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine hydrochloride Synonym
- Seroxat Synonym
- Aropax 20 Synonym
- Tagonis Synonym
- Deroxat Synonym
- Paroxet Synonym
- Xanadol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.83 g/mol | CAS Common Chemistry |
| 365.8320000000001 g/mol | RDKit | |
| 365.832 g/mol | RDKit | |
| 365.829 g/mol | chempirical lib | |
| 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 |
| 3.7483 | RDKit | |
| Molar Refractivity | 95.42570000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 365.11939943199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 365.83 g/mol. Edit any field — others recompute live.
