3-[4-(2-hydroxypropyl)piperazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57760
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N1CCN(CC1)CC(O)C
• Canonical SMILES: CC(CN1CCN(CC1)C1=NS(=O)(=O)c2c1cccc2)O
• InChI: InChI=1S/C14H19N3O3S/c1-11(18)10-16-6-8-17(9-7-16)14-12-4-2-3-5-13(12)21(19,20)15-14/h2-5,11,18H,6-10H2,1H3
• InChIKey: IWZVKZFFBXLUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxypropyl)piperazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[4-(2-hydroxypropyl)piperazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 1-[4-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-piperazin-1-yl]propan-2-ol

Database IDs

• MDL Number: MFCD01579587
• PubChem SID: 162062523
• PubChem CID: 2893117

CALCULATED PROPERTIES

• Acid pKa: 15.287503
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08489306
• LogD (pH = 7.4): 0.17515554
• Log P: 0.17971642
• Molar Refractivity: 81.204 cm^3
• Polarizability: 31.762396 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false