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Molecule
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
Identifiers
CAS Registry Number
136434-34-9
SMILES
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl
InChI Key
BFFSMCNJSOPUAY-LMOVPXPDSA-N
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
Names and Synonyms
- Duloxetine Hydrochloride Common Name
- Irenka Synonym
- 2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride (1:1), (γS)- Synonym
- 2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride, (S)- Synonym
- 2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, hydrochloride, (γS)- Synonym
- LY 248686 HCl Synonym
- (S)-(+)-N-Methyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine hydrochloride Synonym
- Duloxetine hydrochloride Synonym
- Cymbalta Synonym
- (S)-Duloxetine hydrochloride Synonym
- (S)-(+)-Duloxetine hydrochloride Synonym
- Dulane 20 Synonym
- (S)-γ-(1-Naphthalenoxy)-N-methylthiophene-2-propanamine monohydrochloride Synonym
- (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride Synonym
- Yentreve Synonym
- Drizalma Sprinkle Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.88 g/mol | CAS Common Chemistry |
| 333.88399999999996 g/mol | RDKit | |
| 333.884 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 |
| 21.26 Ų | RDKit | |
| LogP | 5.052700000000004 | RDKit |
| 5.0527 | RDKit | |
| Molar Refractivity | 97.42770000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 333.09541294 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 |
|---|
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 = 333.88 g/mol. Edit any field — others recompute live.
