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

• ChemBase ID: 282969
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(CC(=O)O)C
• Canonical SMILES: CC(NC1=NS(=O)(=O)c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C11H12N2O4S/c1-7(6-10(14)15)12-11-8-4-2-3-5-9(8)18(16,17)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: JNGKJEIZDIGREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]butanoic acid
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6,2-benzothiazol-3-yl)amino]butanoic acid
• Synonyms: 3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD11550314
• PubChem SID: 180668500
• PubChem CID: 43171975

CALCULATED PROPERTIES

• Acid pKa: 3.3435984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6990615
• LogD (pH = 7.4): -2.9485168
• Log P: 0.23446326
• Molar Refractivity: 64.3509 cm^3
• Polarizability: 25.409927 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%