3-(piperazin-1-yl)-1λ6,2-benzothiazole-1,1-dione hydrochloride

• ChemBase ID: 259476
• Molecular Formular: C11H14ClN3O2S
• Molecular Mass: 287.76576
• Monoisotopic Mass: 287.04952538
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCNCC1.Cl
• Canonical SMILES: O=S1(=O)N=C(c2c1cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13N3O2S.ClH/c15-17(16)10-4-2-1-3-9(10)11(13-17)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H
• InChIKey: JQVGOYKJMNFTGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-1λ^6,2-benzothiazole-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)-1λ^6,2-benzothiazole-1,1-dione hydrochloride
• Synonyms: 3-(piperazin-1-yl)-1$l^{6},2-benzothiazole-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD08277103
• PubChem SID: 164315386
• PubChem CID: 17389726

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8094316
• LogD (pH = 7.4): -1.176619
• Log P: 0.070195474
• Molar Refractivity: 65.1982 cm^3
• Polarizability: 25.609465 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%