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

• ChemBase ID: 87973
• Molecular Formular: C16H20BNO2S
• Molecular Mass: 301.2115
• Monoisotopic Mass: 301.13078029
• SMILES: O1C(C(OB1c1ccc(cc1)c1csc(n1)C)(C)C)(C)C
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO2S/c1-11-18-14(10-21-11)12-6-8-13(9-7-12)17-19-15(2,3)16(4,5)20-17/h6-10H,1-5H3
• InChIKey: XCAUOIGPROQXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
• Synonyms: 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole; 2-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole; [4-(2-Methyl-1,3-thiazol-4-yl)]benzeneboronic acid, pinacol ester 97%

Database IDs

• CAS Number: 857283-68-2
• MDL Number: MFCD08060513
• PubChem SID: 162075013
• PubChem CID: 18525749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6165304
• LogD (pH = 7.4): 4.616994
• Log P: 4.617
• Molar Refractivity: 80.1264 cm^3
• Polarizability: 34.493916 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102.5-105.5°C

Product Information

• Purity: 97%