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

• ChemBase ID: 290433
• Molecular Formular: C12H20BNO2S
• Molecular Mass: 253.1687
• Monoisotopic Mass: 253.13078029
• SMILES: CC1(C)C(C)(C)OB(c2c(C)nc(CC)s2)O1
• Canonical SMILES: CCc1nc(c(s1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H20BNO2S/c1-7-9-14-8(2)10(17-9)13-15-11(3,4)12(5,6)16-13/h7H2,1-6H3
• InChIKey: VJKXLLWBJVKRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218789-94-6
• PubChem SID: 180675964
• PubChem CID: 46739816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2566817
• LogD (pH = 7.4): 3.2567985
• Log P: 3.2568
• Molar Refractivity: 63.7405 cm^3
• Polarizability: 27.154215 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%