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Duloxetine Hydrochloride
CAS: 136434-34-9 | C18H20ClNOS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
136434-34-9
Molecular Formula:
C18H20ClNOS
Molecular Mass:
333.88 g/mol
Names and Synonyms:
Duloxetine Hydrochloride
2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride (1:1), (γS)-
2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride, (S)-
2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride, (γS)-
LY 248686 HCl
(S)-(+)-N-Methyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine hydrochloride
Duloxetine hydrochloride
Cymbalta
(S)-Duloxetine hydrochloride
(S)-(+)-Duloxetine hydrochloride
Dulane 20
(S)-γ-(1-Naphthalenoxy)-N-methylthiophene-2-propanamine monohydrochloride
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride
Yentreve
Irenka
Drizalma Sprinkle
Identifiers:
SMILES:
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl
InChI:
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
Key Properties
Melting Point
165-171 °C (polymorph)
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 | 333.88 g/mol | CAS Common Chemistry |
| 333.88399999999996 g/mol | RDKit | |
| 333.09541294 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFFSMCNJSOPUAY-LMOVPXPDSA-N | CAS Common Chemistry |
| Melting Point | 165-171 °C (polymorph) | CAS Common Chemistry |
| Name | Duloxetine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 5.052700000000004 | RDKit |
| Molar Refractivity | 97.42770000000004 | RDKit |
