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

• ChemBase ID: 101119
• Molecular Formular: C16H20BNO3
• Molecular Mass: 285.1459
• Monoisotopic Mass: 285.15362391
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)oc(nc1C)c1ccccc1
• Canonical SMILES: Cc1nc(oc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H20BNO3/c1-11-13(17-20-15(2,3)16(4,5)21-17)19-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
• InChIKey: GDUNQSMSAKRSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1034566-03-4
• MDL Number: MFCD11109321
• PubChem SID: 162089143
• PubChem CID: 43811030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0927
• LogD (pH = 7.4): 4.0927
• Log P: 4.0927
• Molar Refractivity: 85.3689 cm^3
• Polarizability: 32.03234 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%