4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 101730
• Molecular Formular: C17H19BF3NO2S
• Molecular Mass: 369.2094696
• Monoisotopic Mass: 369.11816491
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)sc(nc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nc(sc1B1OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19BF3NO2S/c1-10-13(18-23-15(2,3)16(4,5)24-18)25-14(22-10)11-6-8-12(9-7-11)17(19,20)21/h6-9H,1-5H3
• InChIKey: ZUROXICAUJQTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

Database IDs

• CAS Number: 690631-96-0
• MDL Number: MFCD05664416
• PubChem SID: 162088867
• PubChem CID: 2794643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4242816
• LogD (pH = 7.4): 5.4242997
• Log P: 5.4243
• Molar Refractivity: 95.7482 cm^3
• Polarizability: 34.86048 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%