2-methyl-5-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

• ChemBase ID: 88591
• Molecular Formular: C15H19BN2O3
• Molecular Mass: 286.13396
• Monoisotopic Mass: 286.14887288
• SMILES: B1(c2cccc(c2)c2nnc(o2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BN2O3/c1-10-17-18-13(19-10)11-7-6-8-12(9-11)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
• InChIKey: VAYBFKYRSDONPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119090-20-8
• PubChem SID: 162075514
• PubChem CID: 53395379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9427
• LogD (pH = 7.4): 2.9427
• Log P: 2.9427
• Molar Refractivity: 86.181 cm^3
• Polarizability: 31.148872 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