1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]ethan-1-one

• ChemBase ID: 72052
• Molecular Formular: C11H16BNO3S
• Molecular Mass: 253.12564
• Monoisotopic Mass: 253.09439478
• SMILES: B1(c2sc(nc2)C(=O)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)c1ncc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H16BNO3S/c1-7(14)9-13-6-8(17-9)12-15-10(2,3)11(4,5)16-12/h6H,1-5H3
• InChIKey: YCNIPIQMCOSTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]ethanone
• Synonyms: 1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]ethanone

Database IDs

• PubChem SID: 162104147
• PubChem CID: 71299990

CALCULATED PROPERTIES

• Acid pKa: 13.523415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9949996
• LogD (pH = 7.4): 1.9949996
• Log P: 1.995
• Molar Refractivity: 59.9614 cm^3
• Polarizability: 25.586578 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT