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

• ChemBase ID: 233976
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N2O4S/c13-9(14)5-6-11-10-7-3-1-2-4-8(7)17(15,16)12-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: YFWGDLVXIBQIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262716
• PubChem SID: 164289886
• PubChem CID: 2106556

CALCULATED PROPERTIES

• Acid pKa: 3.2267594
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.227667
• LogD (pH = 7.4): -3.3880334
• Log P: -0.21237575
• Molar Refractivity: 59.9321 cm^3
• Polarizability: 23.588087 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%