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

• ChemBase ID: 101166
• Molecular Formular: C16H20BNO2S
• Molecular Mass: 301.2115
• Monoisotopic Mass: 301.13078029
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)sc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(sc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H20BNO2S/c1-11-13(17-19-15(2,3)16(4,5)20-17)21-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
• InChIKey: QJROOQWDMKQWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690632-24-7
• MDL Number: MFCD05865106
• PubChem SID: 162086731
• PubChem CID: 2795497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5414815
• LogD (pH = 7.4): 4.5414996
• Log P: 4.5415
• Molar Refractivity: 89.7745 cm^3
• Polarizability: 33.826843 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%