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

• ChemBase ID: 795690
• Molecular Formular: C16H26BNO3
• Molecular Mass: 291.19354
• Monoisotopic Mass: 291.2005741
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OC(CC)CC
• Canonical SMILES: CCC(Oc1nccc(c1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C16H26BNO3/c1-7-13(8-2)19-14-11-12(9-10-18-14)17-20-15(3,4)16(5,6)21-17/h9-11,13H,7-8H2,1-6H3
• InChIKey: KZFWSXPJHFADOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346707-93-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7271967
• LogD (pH = 7.4): 4.7272
• Log P: 4.7272
• Molar Refractivity: 78.5483 cm^3
• Polarizability: 32.990616 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%