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Molecule
Tizanidine Hydrochloride
CAS: 64461-82-1 · C9H9Cl2N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64461-82-1
- Molecular Formula
- C9H9Cl2N5S
- Molecular Mass
- 290.18 g/mol
Identifiers
CAS Registry Number
64461-82-1
SMILES
Cl.Clc1ccc2nsnc2c1NC1=NCCN1
InChI Key
ZWUKMNZJRDGCTQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H
Names and Synonyms
- Tizanidine Hydrochloride Synonym
- 2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, hydrochloride (1:1) Synonym
- 2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-, monohydrochloride Synonym
- 5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole hydrochloride Synonym
- Sirdalud Synonym
- Tizanidine hydrochloride Synonym
- Zanaflex Synonym
- AB 021 Synonym
- DS 103-282 Synonym
- Ternelin Synonym
- AN 021 Synonym
- Tizan Synonym
- Tizpa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.18 g/mol | CAS Common Chemistry |
| 290.1790000000001 g/mol | RDKit | |
| 290.179 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=CC2=NSN=C2C1NC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZWUKMNZJRDGCTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tizanidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.2 Ų | RDKit |
| LogP | 2.1376 | RDKit |
| Molar Refractivity | 73.60040000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 288.99557164800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 290.18 g/mol. Edit any field — others recompute live.
