2-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid

• ChemBase ID: 57713
• Molecular Formular: C9H6BrNO3S
• Molecular Mass: 288.11784
• Monoisotopic Mass: 286.92517606
• SMILES: n1(c(=O)sc2c1ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)sc2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3S/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
• InChIKey: DVRQIWFOAHDBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acid
• IUPAC Traditional name: (6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetic acid
• Synonyms: (6-Bromo-2-oxo-1,3-benzothiazol-3(2H)-yl)-acetic acid

Database IDs

• MDL Number: MFCD13248713
• PubChem SID: 162062476
• PubChem CID: 351342

CALCULATED PROPERTIES

• Acid pKa: 2.5856042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7202825
• LogD (pH = 7.4): -1.4071889
• Log P: 2.1003165
• Molar Refractivity: 59.5308 cm^3
• Polarizability: 22.936947 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false