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

• ChemBase ID: 57748
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCO
• Canonical SMILES: OCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H12N2O3S/c13-7-3-6-11-10-8-4-1-2-5-9(8)16(14,15)12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
• InChIKey: OXCQCCRYWDLSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00763405
• PubChem SID: 162062511
• PubChem CID: 2251148

CALCULATED PROPERTIES

• Acid pKa: 15.933063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28626904
• LogD (pH = 7.4): -0.28599796
• Log P: -0.2859945
• Molar Refractivity: 60.3058 cm^3
• Polarizability: 23.621788 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false