6-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]hexanoic acid

• ChemBase ID: 231453
• Molecular Formular: C13H16N2O4S
• Molecular Mass: 296.34214
• Monoisotopic Mass: 296.083078
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H16N2O4S/c16-12(17)8-2-1-5-9-14-13-10-6-3-4-7-11(10)20(18,19)15-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17)
• InChIKey: XWBKSQVGTWLUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03970722
• PubChem SID: 164287363
• PubChem CID: 2405699

CALCULATED PROPERTIES

• Acid pKa: 3.6617825
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6244203
• LogD (pH = 7.4): -2.0933414
• Log P: 1.0372262
• Molar Refractivity: 73.8891 cm^3
• Polarizability: 29.061434 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.334

Product Information

• Purity: 95%