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

• ChemBase ID: 800767
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ncc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)7-11-6-5-10(8-15)9-16-11/h5-6,9H,7H2,1-4H3
• InChIKey: BCWCLICHOXXCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-3-carbonitrile
• Synonyms: 2-(5-CYANOPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6386886
• LogD (pH = 7.4): 2.6386998
• Log P: 2.6387
• Molar Refractivity: 63.5906 cm^3
• Polarizability: 26.790041 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%