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Loxapine Succinate
CAS: 27833-64-3 | C22H24ClN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27833-64-3
Molecular Formula:
C22H24ClN3O5
Molecular Mass:
445.90 g/mol
Names and Synonyms:
Loxapine Succinate
Butanedioic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1)
Succinic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1)
Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-, butanedioate (1:1)
Loxapine succinate
CL 71563
2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz[b,f][1,4]oxazepine succinate
Loxapac
Loxitane
Loxitane Capsules
Daxolin
Identifiers:
SMILES:
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
InChI:
InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
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 | 445.90 g/mol | CAS Common Chemistry |
| 445.9030000000003 g/mol | RDKit | |
| 445.1404485479999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)O.ClC=1C=CC=2OC=3C=CC=CC3N=C(C2C1)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YQZBAXDVDZTKEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Loxapine succinate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.67 Ų | RDKit |
| LogP | 3.707200000000002 | RDKit |
| Molar Refractivity | 117.7406000000001 | RDKit |
