6-chloro-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 164101
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: c1(ccc2c(c1)s[nH]c2=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)s[nH]c2=O
• InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
• InChIKey: POPOYOKQQAEISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: ticlatone
• Synonyms: FER 1443, Landromil, Ticlaton, Ticlatone, 3-Hydroxy-6-chloro-1,2-benzisothiazole; 6-Chloro-1,2-benzisothiazol-3(2H)-one; 6-Chlorobenzo[d]isothiazol-3(2H)-one

Database IDs

• CAS Number: 70-10-0
• PubChem SID: 162258236
• PubChem CID: 6258

CALCULATED PROPERTIES

• Acid pKa: 9.492962
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9619378
• LogD (pH = 7.4): 1.9588846
• Log P: 1.9619769
• Molar Refractivity: 44.3133 cm^3
• Polarizability: 17.391321 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol (Hot)
• Apperance: Off-White to Light Beige Solid
• Melting Point: 257-267°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

REFERENCES

• Hrib., N.J., et al.: J. Med. Chem., 39, 20, 4044 (1996)