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Molecule
Ziprasidone Hydrochloride
CAS: 122883-93-6 · C21H22Cl2N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122883-93-6
- Molecular Formula
- C21H22Cl2N4OS
- Molecular Mass
- 449.41 g/mol
Identifiers
CAS Registry Number
122883-93-6
SMILES
Cl.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
InChI Key
NZDBKBRIBJLNNT-UHFFFAOYSA-N
InChI
InChI=1S/C21H21ClN4OS.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H
Names and Synonyms
- Ziprasidone Hydrochloride Synonym
- 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, hydrochloride (1:1) Synonym
- 2H-Indol-2-one, 5-[2-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-, monohydrochloride Synonym
- CP 88059-1 Synonym
- Ziprasidone hydrochloride Synonym
- 5-[2-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride Synonym
- Zeldox Synonym
- Zipsydon Synonym
- Azona Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.41 g/mol | CAS Common Chemistry |
| 449.4070000000002 g/mol | RDKit | |
| 449.407 g/mol | RDKit | |
| 451.287 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1NC2=CC(Cl)=C(C=C2C1)CCN3CCN(C4=NSC=5C=CC=CC54)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21ClN4OS.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NZDBKBRIBJLNNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Ziprasidone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.96000000000001 Ų | RDKit |
| 51.96 Ų | RDKit | |
| 50.97 Ų | chempirical lib | |
| LogP | 4.8803000000000045 | RDKit |
| 4.8803 | RDKit | |
| Molar Refractivity | 124.10480000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 448.08913768400004 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
160
140
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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.
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MW = 449.41 g/mol. Edit any field — others recompute live.
