3-[1-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57758
• Molecular Formular: C9H11N3O3S
• Molecular Mass: 241.26694
• Monoisotopic Mass: 241.05211223
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(N)CCO
• Canonical SMILES: OCCN(C1=NS(=O)(=O)c2c1cccc2)N
• InChI: InChI=1S/C9H11N3O3S/c10-12(5-6-13)9-7-3-1-2-4-8(7)16(14,15)11-9/h1-4,13H,5-6,10H2
• InChIKey: PJQIEGCCVWOYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[1-(2-hydroxyethyl)hydrazin-1-yl]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-[1-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-hydrazino]ethanol

Database IDs

• MDL Number: MFCD01446002
• PubChem SID: 162062521
• PubChem CID: 685343

CALCULATED PROPERTIES

• Acid pKa: 15.527955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.75622773
• LogD (pH = 7.4): -0.753564
• Log P: -0.7535299
• Molar Refractivity: 59.9245 cm^3
• Polarizability: 23.227352 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false