2-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]acetic acid

• ChemBase ID: 16543
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: c12C(=NS(=O)(=O)c1cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H8N2O4S/c12-8(13)5-10-9-6-3-1-2-4-7(6)16(14,15)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: XOCALURDSXZUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]acetic acid; 2-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]acetic acid
• IUPAC Traditional name: [(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]acetic acid; [(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]acetic acid
• Synonyms: (1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-ylamino)-acetic acid

Database IDs

• CAS Number: 71054-77-8
• MDL Number: MFCD02614440
• PubChem SID: 160979850
• PubChem CID: 2400889

CALCULATED PROPERTIES

• Acid pKa: 2.8949811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7787104
• LogD (pH = 7.4): -3.6681385
• Log P: -0.4977605
• Molar Refractivity: 55.2327 cm^3
• Polarizability: 21.7694 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 0.478

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%