2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 796840
• Molecular Formular: C16H26BNO3
• Molecular Mass: 291.19354
• Monoisotopic Mass: 291.2005741
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OCCC(C)C
• Canonical SMILES: CC(CCOc1nccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H26BNO3/c1-12(2)8-10-19-14-11-13(7-9-18-14)17-20-15(3,4)16(5,6)21-17/h7,9,11-12H,8,10H2,1-6H3
• InChIKey: UJEYFFLYHGJYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(3-methylbutoxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-(Isopentyloxy)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

Database IDs

• CAS Number: 1346707-90-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5722966
• LogD (pH = 7.4): 4.5723
• Log P: 4.5723
• Molar Refractivity: 78.7551 cm^3
• Polarizability: 32.99074 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%