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

• ChemBase ID: 249570
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C10H10N2O4S/c1-12(6-9(13)14)10-7-4-2-3-5-8(7)17(15,16)11-10/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: WYAVGKBCFWUKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655913
• PubChem SID: 164305480
• PubChem CID: 4962495

CALCULATED PROPERTIES

• Acid pKa: 3.015003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3993535
• LogD (pH = 7.4): -3.3931348
• Log P: -0.227014
• Molar Refractivity: 60.5274 cm^3
• Polarizability: 23.58784 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%