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

• ChemBase ID: 234017
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C10H10N2O4S/c1-6(10(13)14)11-9-7-4-2-3-5-8(7)17(15,16)12-9/h2-6H,1H3,(H,11,12)(H,13,14)
• InChIKey: FXIGPASFALLPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262045
• PubChem SID: 164289927
• PubChem CID: 5200024

CALCULATED PROPERTIES

• Acid pKa: 2.9880123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1292748
• LogD (pH = 7.4): -3.0907602
• Log P: 0.027021589
• Molar Refractivity: 59.7266 cm^3
• Polarizability: 23.587994 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%