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

• ChemBase ID: 804085
• Molecular Formular: C15H18BNO3
• Molecular Mass: 271.11932
• Monoisotopic Mass: 271.13797384
• SMILES: CC1(C)OB(OC1(C)C)c1onc(c1)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H18BNO3/c1-14(2)15(3,4)20-16(19-14)13-10-12(17-18-13)11-8-6-5-7-9-11/h5-10H,1-4H3
• InChIKey: ZFUDBXAMQSUYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• Synonyms: 3-PHENYL-ISOXAZOLE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 374715-22-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4314
• LogD (pH = 7.4): 4.4314
• Log P: 4.4314
• Molar Refractivity: 71.1726 cm^3
• Polarizability: 30.954231 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%