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Reboxetine
CAS: 71620-89-8 | C19H23NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71620-89-8
Molecular Formula:
C19H23NO3
Molecular Mass:
313.40 g/mol
Names and Synonyms:
Reboxetine
Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel-
rel-(2R)-2-[(R)-(2-Ethoxyphenoxy)phenylmethyl]morpholine
Reboxetine
Reboxitine
Norebox
Prolift
Vestra
AXS 12
AXS-12
Identifiers:
SMILES:
CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChI:
InChI=1/C19H23NO3/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/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/s2
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 | 313.40 g/mol | CAS Common Chemistry |
| 313.39700000000005 g/mol | RDKit | |
| 313.167793596 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1OC(C=2C=CC=CC2)C3OCCNC3)CC | CAS Common Chemistry |
| InChI | InChI=1/C19H23NO3/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/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=CBQGYUDMJHNJBX-PVIFGLDDNA-N | CAS Common Chemistry |
| Name | Reboxetine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.72 Ų | RDKit |
| LogP | 3.1938000000000004 | RDKit |
| Molar Refractivity | 90.03170000000006 | RDKit |
