2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile

• ChemBase ID: 802074
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: C(C#N)c1nc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: N#CCc1cccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-5-6-10(16-11)8-9-15/h5-7H,8H2,1-4H3
• InChIKey: UNJIFINBRQGBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetonitrile
• Synonyms: [6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 11.940036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1545844
• LogD (pH = 7.4): 3.1545873
• Log P: 3.1546
• Molar Refractivity: 63.7846 cm^3
• Polarizability: 26.62753 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%