3-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 294659
• Molecular Formular: C18H22BNO3
• Molecular Mass: 311.18318
• Monoisotopic Mass: 311.16927397
• SMILES: CC1(C)C(C)(C)OB(c2cncc(OCc3ccccc3)c2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)OCc1ccccc1
• InChI: InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-16(12-20-11-15)21-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
• InChIKey: NAOLHUUUJHXGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-(benzyloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-(Benzyloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1375302-99-0
• MDL Number: MFCD11878281
• PubChem SID: 180680190
• PubChem CID: 70929723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1086464
• LogD (pH = 7.4): 4.1123524
• Log P: 4.1124
• Molar Refractivity: 84.632 cm^3
• Polarizability: 35.21621 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%