5-methoxy-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase ID: 800765
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ncc(cc1)OC
• Canonical SMILES: COc1ccc(nc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)8-10-6-7-11(16-5)9-15-10/h6-7,9H,8H2,1-5H3
• InChIKey: BEQWKCKCBXBGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC Traditional name: 5-methoxy-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• Synonyms: 2-(5-METHOXYPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.541973
• LogD (pH = 7.4): 2.5706217
• Log P: 2.571
• Molar Refractivity: 64.3322 cm^3
• Polarizability: 27.477007 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%