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

• ChemBase ID: 88590
• Molecular Formular: C14H17BN2O3
• Molecular Mass: 272.10738
• Monoisotopic Mass: 272.13322281
• SMILES: B1(c2ccc(cc2)c2nnco2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ocnn1
• InChI: InChI=1S/C14H17BN2O3/c1-13(2)14(3,4)20-15(19-13)11-7-5-10(6-8-11)12-17-16-9-18-12/h5-9H,1-4H3
• InChIKey: YWMKIDKLUDAMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• Synonyms: 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole; 4-(1,3,4-Oxadiazol-2-yl)benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 276694-19-0
• PubChem SID: 162075513
• PubChem CID: 21253974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6599
• LogD (pH = 7.4): 2.6599
• Log P: 2.6599
• Molar Refractivity: 81.7403 cm^3
• Polarizability: 29.388874 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon