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Molecule
Reboxetine Mesylate
CAS: 98769-84-7 · C20H27NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98769-84-7
- Molecular Formula
- C20H27NO6S
- Molecular Mass
- 409.50 g/mol
Identifiers
CAS Registry Number
98769-84-7
SMILES
CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.CS(=O)(=O)O
InChI Key
CGTZMJIMMUNLQD-QLJMZTSGNA-N
InChI
InChI=1/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)/t18-,19-;/s2
Names and Synonyms
- Reboxetine Mesylate Common Name
- Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-, methanesulfonate (1:1) Synonym
- Morpholine, 2-[(2-ethoxyphenoxy)phenylmethyl]-, (R*,R*)-(±)-, methanesulfonate Synonym
- Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-, methanesulfonate Synonym
- FCE 20124 Synonym
- Reboxetine mesylate Synonym
- PNU 155950E Synonym
- Edronax Synonym
- Davedax Synonym
- PNU 155905E Synonym
- (±) Reboxetine mesylate Synonym
- Reboxetine mesilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.50 g/mol | CAS Common Chemistry |
| 409.50400000000013 g/mol | RDKit | |
| 409.504 g/mol | RDKit | |
| 409.497 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.O(C=1C=CC=CC1OC(C=2C=CC=CC2)C3OCCNC3)CC | CAS Common Chemistry |
| InChI | InChI=1/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)/t18-,19-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=CGTZMJIMMUNLQD-QLJMZTSGNA-N | CAS Common Chemistry |
| Melting Point | 148.4-149.1 °C | CAS Common Chemistry |
| Name | Reboxetine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.09 Ų | RDKit |
| LogP | 2.6978 | RDKit |
| Molar Refractivity | 107.50430000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 409.1559085839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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 |
|---|
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 = 409.50 g/mol. Edit any field — others recompute live.
