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

• ChemBase ID: 810754
• Molecular Formular: C13H18BNO2
• Molecular Mass: 231.09852
• Monoisotopic Mass: 231.14305922
• SMILES: n1cc(ccc1)C=CB1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)C=Cc1cccnc1
• InChI: InChI=1S/C13H18BNO2/c1-12(2)13(3,4)17-14(16-12)8-7-11-6-5-9-15-10-11/h5-10H,1-4H3
• InChIKey: XUKWNEMIMBQPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
• IUPAC Traditional name: 3-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
• Synonyms: 3-[2-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-VINYL]-PYRIDINE

Database IDs

• CAS Number: 736987-64-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2346954
• LogD (pH = 7.4): 3.3226278
• Log P: 3.3239
• Molar Refractivity: 63.3327 cm^3
• Polarizability: 26.642069 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%