2,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

• ChemBase ID: 101083
• Molecular Formular: C11H18BNO2S
• Molecular Mass: 239.14212
• Monoisotopic Mass: 239.11513022
• SMILES: B1(c2sc(nc2C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1nc(c(s1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H18BNO2S/c1-7-9(16-8(2)13-7)12-14-10(3,4)11(5,6)15-12/h1-6H3
• InChIKey: AZYDPQHPHNHZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Synonyms: 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

Database IDs

• CAS Number: 859833-13-9
• MDL Number: MFCD07783649
• PubChem SID: 162086834
• PubChem CID: 18525700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6284487
• LogD (pH = 7.4): 2.6285982
• Log P: 2.6286
• Molar Refractivity: 59.1136 cm^3
• Polarizability: 25.31668 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%