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

• ChemBase ID: 800708
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cccnc1
• InChI: InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)8-10-6-5-7-14-9-10/h5-7,9H,8H2,1-4H3
• InChIKey: DNOUKGPPDDYFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4444046
• LogD (pH = 7.4): 2.542755
• Log P: 2.5442
• Molar Refractivity: 58.5572 cm^3
• Polarizability: 24.960466 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%