5-chloro-N-[4,5-dihydro(4,4,5,5-2H4)-1H-imidazol-2-yl]-2,1,3-benzothiadiazol-4-amine

• ChemBase ID: 178680
• Molecular Formular: C9H8ClN5S
• Molecular Mass: 253.71132
• Monoisotopic Mass: 253.01889396
• SMILES: c1cc(c(c2c1nsn2)NC1=NCCN1)Cl
• Canonical SMILES: Clc1ccc2c(c1NC1=NCCN1)nsn2
• InChI: InChI=1S/C9H8ClN5S/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)
• InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[4,5-dihydro(4,4,5,5-^2H₄)-1H-imidazol-2-yl]-2,1,3-benzothiadiazol-4-amine
• IUPAC Traditional name: 5-chloro-N-[(4,4,5,5-^2H₄)-1H-imidazol-2-yl]-2,1,3-benzothiadiazol-4-amine
• Synonyms: 5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl-d4)-2,1,3-benzothiadiazol-4-amine; Tizanidine-d4

Database IDs

• PubChem SID: 164234590
• PubChem CID: 44539519

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16535637
• LogD (pH = 7.4): 1.6758085
• Log P: 2.024673
• Molar Refractivity: 64.7664 cm^3
• Polarizability: 24.505323 Å^3
• Polar Surface Area: 62.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 218-220°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T449502

Labelled Tizanidine. An α2-adrenergic agonist; centrally active myotonolytic. A muscle relaxant (skeletal).

REFERENCES

• 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)