2-{[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]oxy}acetic acid

• ChemBase ID: 249611
• Molecular Formular: C9H8N2O5S
• Molecular Mass: 256.23522
• Monoisotopic Mass: 256.01539237
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NOCC(=O)O
• Canonical SMILES: OC(=O)CONC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H8N2O5S/c12-8(13)5-16-10-9-6-3-1-2-4-7(6)17(14,15)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: NHCWWINDGLZRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]oxy}acetic acid
• IUPAC Traditional name: {[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]oxy}acetic acid
• Synonyms: {[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]oxy}acetic acid

Database IDs

• MDL Number: MFCD07313020
• PubChem SID: 164305521
• PubChem CID: 4962529

CALCULATED PROPERTIES

• Acid pKa: 2.5780737
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.845079
• LogD (pH = 7.4): -3.5238948
• Log P: -0.015865993
• Molar Refractivity: 67.1978 cm^3
• Polarizability: 22.529682 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190°C
• Hydrophobicity(logP): 0.229

Product Information

• Purity: 95%