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64461-82-1 molecular structure
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5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride

ChemBase ID: 122321
Molecular Formular: C9H9Cl2N5S
Molecular Mass: 290.17226
Monoisotopic Mass: 288.99557167
SMILES and InChIs

SMILES:
c12c(c(ccc1nsn2)Cl)NC1=NCCN1.Cl
Canonical SMILES:
Clc1ccc2c(c1NC1=NCCN1)nsn2.Cl
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
InChIKey:
ZWUKMNZJRDGCTQ-UHFFFAOYSA-N

Cite this record

CBID:122321 http://www.chembase.cn/molecule-122321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride
IUPAC Traditional name
tizanidine hydrochloride
Synonyms
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzo[c][1,2,5]thiadiazol-4-amine hydrochloride
AB-021
DS-103-282
Sirdalud
Ternelin
Zanaflex
Tizanidine Hydrochloride
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride
Tizanidine HCl
5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine hydrochloride
Tizanidine hydrochloride
CAS Number
64461-82-1
51322-75-9
MDL Number
MFCD00798231
PubChem SID
162216674
24724634
PubChem CID
114869

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.16535637  LogD (pH = 7.4) 1.6758085 
Log P 2.024673  Molar Refractivity 64.7664 cm3
Polarizability 24.50533 Å3 Polar Surface Area 62.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to pale Yellow Solid expand Show data source
white powder expand Show data source
Melting Point
281-283°C expand Show data source
291 - 293°C expand Show data source
Hydrophobicity(logP)
2.093 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
DK9910000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Target
Adrenergic Receptor expand Show data source
Purity
≥98% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H9Cl2N5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T6950 external link
Biochem/physiol Actions
α2-adrenoceptor agonist.
Toronto Research Chemicals - T449500 external link
An α2-adrenergic agonist; centrally active myotonolytic. A muscle relaxant (skeletal).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Turski, L., et al.: Brain Res., 379, 367 (1986)
  • • Ono, H., et al.: Gen. Pharmacol., 17, 137 (1986)
  • • Hoogstraten, M.C., et al.: Acta Neurol. Scand., 77, 224 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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