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Molecule
Amoxapine
CAS: 14028-44-5 · C17H16ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14028-44-5
- Molecular Formula
- C17H16ClN3O
- Molecular Mass
- 313.79 g/mol
Identifiers
CAS Registry Number
14028-44-5
SMILES
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChI Key
QWGDMFLQWFTERH-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
Names and Synonyms
- Amoxapine Synonym
- Asendin Synonym
- Asendis Synonym
- Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)- Synonym
- 2-Chloro-11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine Synonym
- Amoxapine Synonym
- CL 67772 Synonym
- Demolox Synonym
- Moxadil Synonym
- Amoxan Synonym
- 2-Chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.79 g/mol | CAS Common Chemistry |
| 313.788 g/mol | RDKit | |
| 313.785 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2OC=3C=CC=CC3N=C(C2C1)N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | Amoxapine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.86 Ų | RDKit |
| 36.63 Ų | chempirical lib | |
| LogP | 3.4292000000000025 | RDKit |
| 3.4292 | RDKit | |
| Molar Refractivity | 88.60770000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 313.09818981199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 313.79 g/mol. Edit any field — others recompute live.
