2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

• ChemBase ID: 89107
• Molecular Formular: C12H20BNO3S
• Molecular Mass: 269.1681
• Monoisotopic Mass: 269.12569491
• SMILES: B1(c2cnc(s2)OC(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC(Oc1ncc(s1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H20BNO3S/c1-8(2)15-10-14-7-9(18-10)13-16-11(3,4)12(5,6)17-13/h7-8H,1-6H3
• InChIKey: KGNZRFJWPICBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-isopropoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Synonyms: 2-[(Prop-2-yl)oxy]-1,3-thiazole-5-boronic acid, pinacol ester; 2-[(Prop-2-yl)oxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole; 2-Isopropoxy-1,3-thiazole-5-boronic acid, pinacol ester

Database IDs

• PubChem SID: 162104706
• PubChem CID: 45785794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5875998
• LogD (pH = 7.4): 3.5876
• Log P: 3.5876
• Molar Refractivity: 65.1853 cm^3
• Polarizability: 28.029884 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold/Store under Argon