4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]butanoic acid

• ChemBase ID: 234100
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C11H12N2O4S/c14-10(15)6-3-7-12-11-8-4-1-2-5-9(8)18(16,17)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
• InChIKey: OKRQABOQRFCMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]butanoic acid
• Synonyms: 4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD05262614
• PubChem SID: 164290010
• PubChem CID: 2099958

CALCULATED PROPERTIES

• Acid pKa: 3.310762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8634366
• LogD (pH = 7.4): -3.0844197
• Log P: 0.08914784
• Molar Refractivity: 64.6871 cm^3
• Polarizability: 25.409956 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%