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Molecule
Loxapine Succinate
CAS: 27833-64-3 · C22H24ClN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27833-64-3
- Molecular Formula
- C22H24ClN3O5
- Molecular Mass
- 445.90 g/mol
Identifiers
CAS Registry Number
27833-64-3
SMILES
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
InChI Key
YQZBAXDVDZTKEQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Loxapine Succinate Common Name
- Butanedioic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1) Synonym
- Succinic acid, compd. with 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine (1:1) Synonym
- Dibenz[b,f][1,4]oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-, butanedioate (1:1) Synonym
- Loxapine succinate Synonym
- CL 71563 Synonym
- 2-Chloro-11-(4-methyl-1-piperazinyl)-dibenz[b,f][1,4]oxazepine succinate Synonym
- Loxapac Synonym
- Loxitane Synonym
- Loxitane Capsules Synonym
- Daxolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.90 g/mol | CAS Common Chemistry |
| 445.9030000000003 g/mol | RDKit | |
| 445.903 g/mol | RDKit | |
| 445.9 g/mol | chempirical lib | |
| 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 |
| 102.21 Ų | chempirical lib | |
| LogP | 3.707200000000002 | RDKit |
| 3.7072 | RDKit | |
| Molar Refractivity | 117.7406000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 445.1404485479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 445.90 g/mol. Edit any field — others recompute live.
