2-bromo-3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

• ChemBase ID: 797436
• Molecular Formular: C8H13BrNOS+
• Molecular Mass: 251.16392
• Monoisotopic Mass: 249.99012204
• SMILES: Brc1sc(c([n+]1CC)C)CCO
• Canonical SMILES: OCCc1sc([n+](c1C)CC)Br
• InChI: InChI=1S/C8H13BrNOS/c1-3-10-6(2)7(4-5-11)12-8(10)9/h11H,3-5H2,1-2H3/q+1
• InChIKey: XDGKALKVPQFAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
• IUPAC Traditional name: 2-bromo-3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
• Synonyms: 3-Ethyl-5-(2-hydroxyethyl)-4-MethylthiazoliuMbroMide

Database IDs

• CAS Number: 54016-70-5

CALCULATED PROPERTIES

• Acid pKa: 15.48418
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6600463
• LogD (pH = 7.4): -2.6600463
• Log P: -2.6600463
• Molar Refractivity: 65.7818 cm^3
• Polarizability: 21.07355 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%