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Molecule
Reboxetine
CAS: 71620-89-8 · C19H23NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71620-89-8
- Molecular Formula
- C19H23NO3
- Molecular Mass
- 313.40 g/mol
Identifiers
CAS Registry Number
71620-89-8
SMILES
CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChI Key
CBQGYUDMJHNJBX-PVIFGLDDNA-N
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
Names and Synonyms
- Reboxetine Synonym
- Morpholine, 2-[(R)-(2-ethoxyphenoxy)phenylmethyl]-, (2R)-rel- Synonym
- rel-(2R)-2-[(R)-(2-Ethoxyphenoxy)phenylmethyl]morpholine Synonym
- Reboxetine Synonym
- Reboxitine Synonym
- Norebox Synonym
- Prolift Synonym
- Vestra Synonym
- AXS 12 Synonym
- AXS-12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.40 g/mol | CAS Common Chemistry |
| 313.39700000000005 g/mol | RDKit | |
| 313.397 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 |
| 3.1938 | RDKit | |
| Molar Refractivity | 90.03170000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 313.167793596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
External Resources
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MW = 313.40 g/mol. Edit any field — others recompute live.
