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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
Names and Synonyms:
Amoxapine
Asendin
Asendis
Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(1-piperazinyl)-
2-Chloro-11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine
Amoxapine
CL 67772
Demolox
Moxadil
Amoxan
2-Chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine
Identifiers:
SMILES:
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
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
Key Properties
Melting Point
175.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 | 313.79 g/mol | CAS Common Chemistry |
| 313.788 g/mol | RDKit | |
| 313.09818981199993 g/mol | RDKit | |
| 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 |
| LogP | 3.4292000000000025 | RDKit |
| Molar Refractivity | 88.60770000000004 | RDKit |
