2-(1H-imidazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

• ChemBase ID: 804201
• Molecular Formular: C12H16BN3O2S
• Molecular Mass: 277.15034
• Monoisotopic Mass: 277.10562817
• SMILES: CC1(C)OB(OC1(C)C)c1nc(sc1)n1cncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc(n1)n1cncc1
• InChI: InChI=1S/C12H16BN3O2S/c1-11(2)12(3,4)18-13(17-11)9-7-19-10(15-9)16-6-5-14-8-16/h5-8H,1-4H3
• InChIKey: KGSMGALHAZXZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(imidazol-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Synonyms: 2-(IMIDAZOL-1-YL)THIAZOLE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9390771
• LogD (pH = 7.4): 3.4696786
• Log P: 3.4929
• Molar Refractivity: 78.6567 cm^3
• Polarizability: 28.242893 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%